<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1665-6423</journal-id>
<journal-title><![CDATA[Journal of applied research and technology]]></journal-title>
<abbrev-journal-title><![CDATA[J. appl. res. technol]]></abbrev-journal-title>
<issn>1665-6423</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-64232019000400302</article-id>
<article-id pub-id-type="doi">10.22201/icat.16656423.2019.17.4.862</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pathak]]></surname>
<given-names><![CDATA[Ashish]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Defence Metallurgical Research Laboratory  ]]></institution>
<addr-line><![CDATA[Hyderabad ]]></addr-line>
<country>India</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2019</year>
</pub-date>
<volume>17</volume>
<numero>4</numero>
<fpage>302</fpage>
<lpage>312</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-64232019000400302&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-64232019000400302&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-64232019000400302&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2, TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature (&#952;D) is higher for spin-polarized TiS2Cr.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Chalcogenides]]></kwd>
<kwd lng="en"><![CDATA[First-principles]]></kwd>
<kwd lng="en"><![CDATA[Crystal structure]]></kwd>
<kwd lng="en"><![CDATA[Electronic structural]]></kwd>
<kwd lng="en"><![CDATA[Mechanical properties]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abraham]]></surname>
<given-names><![CDATA[K. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Alamgir]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Dimensionally stable MEEP-based polymer electrolytes and solid-state lithium batteries]]></article-title>
<source><![CDATA[Chemistry of Materials]]></source>
<year>1991</year>
<volume>3</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>339-48</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Anderson]]></surname>
<given-names><![CDATA[O. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A simplified method for calculating the debye temperature from elastic constants]]></article-title>
<source><![CDATA[Journal of Physics and Chemistry of Solids]]></source>
<year>1963</year>
<volume>24</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>909-17</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bardhan]]></surname>
<given-names><![CDATA[K. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Kirczenow]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Irwin]]></surname>
<given-names><![CDATA[J.C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[High-temperature staging phase diagram of the intercalcation compound AgxTiS2]]></article-title>
<source><![CDATA[Journal of Physics C: Solid State Physics]]></source>
<year>1985</year>
<volume>18</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>L131</page-range></nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Baresel]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Sarholz]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Scharner]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Schmitz]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Übergangs&#8208;Metallchalkogenide als Sauerstoff&#8208;Katalysatoren für Brennstoffzellen]]></article-title>
<source><![CDATA[Berichte der Bunsengesellschaft für physikalische Chemie]]></source>
<year>1974</year>
<volume>78</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>608-11</page-range></nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Born]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[On the stability of crystal lattices. I]]></article-title>
<source><![CDATA[Mathematical Proceedings of the Cambridge Philosophical Society]]></source>
<year>1940</year>
<volume>36</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>160-72</page-range></nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cui]]></surname>
<given-names><![CDATA[X. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Titov]]></surname>
<given-names><![CDATA[A. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Titiv]]></surname>
<given-names><![CDATA[S. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Shi]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Patthey]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Evolution of electronic structure on Transition Metal doped Titanium Disulfide by angle-resolved photoemission spectroscopy study]]></source>
<year>2006</year>
<publisher-name><![CDATA[Condensed Matter Materials Science]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Fang]]></surname>
<given-names><![CDATA[C. M.]]></given-names>
</name>
<name>
<surname><![CDATA[De Groot]]></surname>
<given-names><![CDATA[R. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Haas]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Bulk and surface electronic structure of 1 T&#8722; TiS2 and 1 T&#8722; TiSe2]]></article-title>
<source><![CDATA[Physical Review B]]></source>
<year>1997</year>
<volume>56</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>4455</page-range></nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Fedorov]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Theory of elastic waves in crystals]]></source>
<year>1968</year>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Plenum, Springer Science &amp; Business Media]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B9">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Goedecker]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply - Add Instructions]]></article-title>
<source><![CDATA[SIAM Journal on Scientific Computing]]></source>
<year>1997</year>
<volume>18</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1605-11</page-range></nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gonze]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Beuken]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Caracas]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Detraux]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Fuchs]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Rignanese]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sindic]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Verstraete]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Zerah]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Jollet]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Torrent]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Roy]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mikami]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Ghosez]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Raty]]></surname>
<given-names><![CDATA[J. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Allan]]></surname>
<given-names><![CDATA[D. C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[First(principles computation of material properties: the ABINIT software project]]></article-title>
<source><![CDATA[Computational Materials Science]]></source>
<year>2002</year>
<volume>25</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>478-92</page-range></nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gonze]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Rignanese]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Verstraete]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Beuken]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Pouillon]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Caracas]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Francois]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Torrent]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Zerah]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Mikami]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Ghosez]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Veithen]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Raty]]></surname>
<given-names><![CDATA[J. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Olevano]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Bruneval]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Reining]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Godby]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Onida]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Hamann]]></surname>
<given-names><![CDATA[D. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Allan]]></surname>
<given-names><![CDATA[D. C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A brief introduction to the Abinit software package]]></article-title>
<source><![CDATA[Zeitschriftfuer Kristallographie]]></source>
<year>2005</year>
<volume>220</volume>
<numero>5/6</numero>
<issue>5/6</issue>
<page-range>558-62</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gonze]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Amadon]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Anglade]]></surname>
<given-names><![CDATA[P. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Beuken]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bottin]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Boulanger]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Bruneval]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Caliste]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Caracas]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Cote]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Deutsch]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Genovese]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Ghosez]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Giantomassi]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Goedecker]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Hamann]]></surname>
<given-names><![CDATA[D. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Hermet]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Jollet]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Jomard]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Leroux]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Mancini]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Mazevet]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Oliverira]]></surname>
<given-names><![CDATA[M. J. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Onida]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Pouillon]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Rangel]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Rignanese]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sangalli]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Shaltaf]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Torrent]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Verstraete]]></surname>
<given-names><![CDATA[M . J.]]></given-names>
</name>
<name>
<surname><![CDATA[Zerah]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Zwanziger]]></surname>
<given-names><![CDATA[J. W.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[ABINIT: First-principles approach to material and nanosystem properties]]></article-title>
<source><![CDATA[Computer Physics Communications]]></source>
<year>2009</year>
<volume>180</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>2582-22615</page-range></nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gonze]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations]]></article-title>
<source><![CDATA[Physical Review B]]></source>
<year>1996</year>
<volume>54</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>4383</page-range></nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hohenberg]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Kohn]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Inhomogeneous electron gas]]></article-title>
<source><![CDATA[Phys Rev]]></source>
<year>1964</year>
<volume>136</volume>
<numero>3B</numero>
<issue>3B</issue>
<page-range>B864</page-range></nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kohn]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Sham]]></surname>
<given-names><![CDATA[L. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Self consistent equations including exchange and correlations effects]]></article-title>
<source><![CDATA[Physics Review]]></source>
<year>1965</year>
<volume>140</volume>
<numero>4A</numero>
<issue>4A</issue>
<page-range>A1133</page-range></nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hill]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The elastic behaviour of a crystalline aggregate]]></article-title>
<source><![CDATA[Proceedings of the Physical Society]]></source>
<year>1952</year>
<volume>65</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>349</page-range></nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Moneta]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Neigh]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Sasaki]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Specific heat measurements of intercalation compounds MxTiS2 (M= 3d transition metals) using ac calorimetry technique]]></article-title>
<source><![CDATA[Journal of Low Temperature Physics]]></source>
<year>1986</year>
<volume>63</volume>
<numero>3-4</numero>
<issue>3-4</issue>
<page-range>235-45</page-range></nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sadahiro]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Transport studies on relaxation behaviour in spin-glass phase of itinerant magnetic intercalate FexTiS2]]></article-title>
<source><![CDATA[Journal of Magnetsim and Magnetic Materials]]></source>
<year>1991</year>
<volume>98</volume>
<numero>1-2</numero>
<issue>1-2</issue>
<page-range>60-4</page-range></nlm-citation>
</ref>
<ref id="B19">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[Y. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Tanaka]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Koyama]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Adachi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical Bonding around Intercalated Cr and Fe Atoms in TiS2]]></article-title>
<source><![CDATA[Materials Transactions. JIM]]></source>
<year>2000</year>
<volume>41</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1088-91</page-range></nlm-citation>
</ref>
<ref id="B20">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kokalj]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[XCrySDen - a new program for displaying crystalline structures and electron densities]]></article-title>
<source><![CDATA[Journal of Molecular Graphics and Modelling]]></source>
<year>1999</year>
<volume>17</volume>
<numero>3-4</numero>
<issue>3-4</issue>
<page-range>176-9</page-range></nlm-citation>
</ref>
<ref id="B21">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Yamada]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Yuri]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Negative magnetoresistance in crystals of the paramagnetic intercalation compound MnxTiS2]]></article-title>
<source><![CDATA[Physics Review B]]></source>
<year>1997</year>
<volume>56</volume>
<numero>17</numero>
<issue>17</issue>
<page-range>11144</page-range></nlm-citation>
</ref>
<ref id="B22">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Matsushita]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Suga]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kimuta]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Angle-resolved photoemission study of Ni-intercalated 1T - TiS2]]></article-title>
<source><![CDATA[Physics Review B]]></source>
<year>1999</year>
<volume>60</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>1678</page-range></nlm-citation>
</ref>
<ref id="B23">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Monkhorst]]></surname>
<given-names><![CDATA[H. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pack]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Special points for Brillouin-zone integrations]]></article-title>
<source><![CDATA[Physics Review B]]></source>
<year>1976</year>
<volume>13</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>5188</page-range></nlm-citation>
</ref>
<ref id="B24">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Payne]]></surname>
<given-names><![CDATA[M. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Teter]]></surname>
<given-names><![CDATA[M. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Allan]]></surname>
<given-names><![CDATA[D. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Arias]]></surname>
<given-names><![CDATA[T. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Joannopoulos]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients]]></article-title>
<source><![CDATA[Reviews of Modern Physics]]></source>
<year>1992</year>
<volume>64</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>1045</page-range></nlm-citation>
</ref>
<ref id="B25">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Perdew]]></surname>
<given-names><![CDATA[J.P.]]></given-names>
</name>
<name>
<surname><![CDATA[Burke]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Ernzerhof]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Generalized gradient approximation made simple]]></article-title>
<source><![CDATA[Phys Rev lett]]></source>
<year>1996</year>
<volume>77</volume>
<numero>18</numero>
<issue>18</issue>
<page-range>3685</page-range></nlm-citation>
</ref>
<ref id="B26">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pettifor]]></surname>
<given-names><![CDATA[D. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Aoki]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Bonding and structure of intermetallics: a new bond order potential]]></article-title>
<source><![CDATA[Philosophical Transactions of the Royal Society of London]]></source>
<year>1991</year>
<volume>334</volume>
<numero>1635</numero>
<issue>1635</issue>
<page-range>439-49</page-range></nlm-citation>
</ref>
<ref id="B27">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pugh]]></surname>
<given-names><![CDATA[S. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Relations between the elastic moduli and the plastic properties of polycrystalline pure metals]]></article-title>
<source><![CDATA[Philosophical Magazine]]></source>
<year>1954</year>
<volume>45</volume>
<page-range>823</page-range></nlm-citation>
</ref>
<ref id="B28">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Reshak]]></surname>
<given-names><![CDATA[A. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Kityk]]></surname>
<given-names><![CDATA[I. V.]]></given-names>
</name>
<name>
<surname><![CDATA[Auluck]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic structure and optical properties of 1 T-Ti S 2 and lithium intercalated 1 T-Ti S 2 for lithium batteries]]></article-title>
<source><![CDATA[The Journal of chemical physics]]></source>
<year>2008</year>
<volume>129</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>074706</page-range></nlm-citation>
</ref>
<ref id="B29">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Reuss]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Calculation of the bulk modulus of polycrystalline materials]]></article-title>
<source><![CDATA[Ztschr Angew Math Mech]]></source>
<year>1929</year>
<volume>9</volume>
<page-range>49</page-range></nlm-citation>
</ref>
<ref id="B30">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Nautiyal]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Singh]]></surname>
<given-names><![CDATA[G. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Auluck]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Ambrosch-Draxl]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic structure of 1T-TiS2]]></article-title>
<source><![CDATA[Physical Review B]]></source>
<year>1999</year>
<volume>59</volume>
<numero>23</numero>
<issue>23</issue>
<page-range>14833</page-range></nlm-citation>
</ref>
<ref id="B31">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Shukla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Dwivedi]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Transport properties and electronic structure of intercalated compounds MTiS2 (M = Cr, Mn and Fe)]]></article-title>
<source><![CDATA[Advanced Materials Letters]]></source>
<year>2015</year>
<volume>6</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>294-300</page-range></nlm-citation>
</ref>
<ref id="B32">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ahuja]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Schneider]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Calculated elastic properties of M2AlC ( M = Ti, V, Cr, Nb and Ta)]]></article-title>
<source><![CDATA[Solid State Communications]]></source>
<year>2004</year>
<volume>129</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>589-92</page-range></nlm-citation>
</ref>
<ref id="B33">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Suzuki]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Yamasaki]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Motizuki]]></surname>
<given-names><![CDATA[K. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Bands and Bonds of Intercalation compounds of Layered Transition-Metal Di-Chalcogenides]]></article-title>
<source><![CDATA[Journal of Physics Colloques]]></source>
<year>1988</year>
<volume>49</volume>
<numero>C8</numero>
<issue>C8</issue>
<page-range>201-2</page-range></nlm-citation>
</ref>
<ref id="B34">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Takase]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Kubota]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Takano]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Sasaki]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sekizawa]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Anisotropic magnetic properties of intercalation compound Mn1/4TiS2]]></article-title>
<source><![CDATA[Physica B: Condensed Matter]]></source>
<year>2000</year>
<page-range>284-1517 -1518</page-range></nlm-citation>
</ref>
<ref id="B35">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tazake]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Saitoh]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Matsukura]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Satoh]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Mayadai]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Hoshi]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Properties of Ising Magnetic System FexTiS2]]></article-title>
<source><![CDATA[Journal of Physics Colloques]]></source>
<year>1988</year>
<volume>49</volume>
<numero>C8</numero>
<issue>C8</issue>
<page-range>1507-8</page-range></nlm-citation>
</ref>
<ref id="B36">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tonti]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Pettenkofer]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Jaegermann]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Origin of the Electrochemical Potential in Intercalation Electrodes: Experimental Estimation of the Electronic and Ionic Contributions for Na Intercalated into TiS2]]></article-title>
<source><![CDATA[Journal of Physical Chemistry B]]></source>
<year>2004</year>
<volume>108</volume>
<numero>41</numero>
<issue>41</issue>
<page-range>16093-9</page-range></nlm-citation>
</ref>
<ref id="B37">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ueda]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Negishi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Koyana]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Inoue]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Soda]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Sakamoto]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Suga]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Resonant photoemission studies of 3d transition metal intercalates of TiS2]]></article-title>
<source><![CDATA[Solid State Communications]]></source>
<year>1986</year>
<volume>57</volume>
<numero>10</numero>
<issue>10</issue>
<page-range>839-42</page-range></nlm-citation>
</ref>
<ref id="B38">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Voigt]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<source><![CDATA[Lehrburch der Kristallphysik]]></source>
<year>1928</year>
<publisher-loc><![CDATA[Leipzig ]]></publisher-loc>
<publisher-name><![CDATA[Teubner]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B39">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Whittingham]]></surname>
<given-names><![CDATA[M. S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemistry of intercalation compounds: Metal guest in Chalcogenide hosts]]></article-title>
<source><![CDATA[Progress in Solid State Chemistry]]></source>
<year>1987</year>
<volume>12</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>41-99</page-range></nlm-citation>
</ref>
<ref id="B40">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yamasaki]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Suzuki]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Motizuki]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic structure of intercalated transition-metal dichalcogenides: MxTiS2 (M = Fe, Cr)]]></article-title>
<source><![CDATA[Journal of Physics C: Solid State Physics]]></source>
<year>1987</year>
<volume>20</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>395</page-range></nlm-citation>
</ref>
<ref id="B41">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yan-Bin]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Guo-Hua]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Jiang-Long]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Xiao-Ying]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhi]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Strongly correlated effect in TiS2]]></article-title>
<source><![CDATA[Chinese Physics Letters]]></source>
<year>2007</year>
<volume>24</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>1050</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
