<?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>0035-001X</journal-id>
<journal-title><![CDATA[Revista mexicana de física]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. mex. fis.]]></abbrev-journal-title>
<issn>0035-001X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Física]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0035-001X2021000200299</article-id>
<article-id pub-id-type="doi">10.31349/revmexfis.67.299</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Structural, electronic, and elastic properties of tetragonal Sr0.5 Be0.5 TiO3: Ab-initio calculation]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tedjani]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Dr Moulay Tahar Laboratory of Physico-Chemical Studies ]]></institution>
<addr-line><![CDATA[Saida ]]></addr-line>
<country>Algeria</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>04</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>04</month>
<year>2021</year>
</pub-date>
<volume>67</volume>
<numero>2</numero>
<fpage>299</fpage>
<lpage>304</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0035-001X2021000200299&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0035-001X2021000200299&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0035-001X2021000200299&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In this theoretical study, we present for the first time, to the best of our knowledge, the structural, electronic, and elastic properties of perovskite Sr 0.5 Be 0.5 TiO3 type structure (Tetragonal), P4/mmm, space group, 123, using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) integrated into the Wien2k code . The generalized gradient approximation (GGA-PBEsol) and local density approximation have been used for the exchange correlation potential. The electronic properties represented by the band structure (BS) and DOS as well as the (PDOS) partial density of states, allowed to obtain semiconductor compounds, which have been calculated with mBJ approximation. The elastic constants were reported, and we verified the stability conditions of our materials elastically. These theoretical results open the way for experimental and other theoretical studies of this compound.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Ab-initio calculation]]></kwd>
<kwd lng="en"><![CDATA[elastics constants]]></kwd>
<kwd lng="en"><![CDATA[Sr 0.5 Be 0.5 TiO3 tetragonal N&#9702;123]]></kwd>
<kwd lng="en"><![CDATA[Wien2k]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Macquart]]></surname>
<given-names><![CDATA[René Bertrand]]></given-names>
</name>
</person-group>
<source><![CDATA[Structural studies of ferroelectric oxides: a gentle introduction to the synthesis and structural characterization of ferroelectric materials]]></source>
<year>2003</year>
</nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lines]]></surname>
<given-names><![CDATA[M. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Glass]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Principles and Applications of Ferroelectrics and Related Materials]]></source>
<year>1977</year>
<publisher-loc><![CDATA[Oxford ]]></publisher-loc>
<publisher-name><![CDATA[Clarendon]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zhou]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Shi]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Effect of Metal Doping on Electronic Structure and Visible Light Absorption of SrTiO3 and NaTaO3 (Metal = Mn, Fe, and Co)]]></article-title>
<source><![CDATA[J Phys. Chem. C]]></source>
<year>2011</year>
<volume>115</volume>
</nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[DroENT#380;dENT#380;]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[LENT#261;cz]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[KoleENT#380;yENT#324;ski]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mikula]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mars]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Experimental and theoretical studies of structural and electrical properties of highly porous Sr 1-x Y x TiO 3]]></article-title>
<source><![CDATA[Solid State Ionics]]></source>
<year>2017</year>
<volume>302</volume>
</nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Luo]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Dong]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Ding]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Synthesis of High-Phase Purity SrTi1&#8722;xZrxO3 Ceramics by Sol-Spray Pyrolysis Method]]></article-title>
<source><![CDATA[Materials and Manufacturing Processes]]></source>
<year>2015</year>
<volume>30</volume>
</nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="book">
<source><![CDATA[Beryllium Science and Technology Association]]></source>
<year></year>
<publisher-name><![CDATA[BeST]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Carrasco]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[First-principles calculations of the atomic and electronic structure of Fcenters in the bulk and on the (001) surface of SrTiO3]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>2006</year>
<volume>73</volume>
</nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Muhamad]]></surname>
<given-names><![CDATA[N. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Maulat Osman]]></surname>
<given-names><![CDATA[R. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Idris]]></surname>
<given-names><![CDATA[M. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Mohd Yasin]]></surname>
<given-names><![CDATA[M. N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Physical and electrical properties of SrTiO3 and SrZrO3]]></article-title>
<source><![CDATA[EPJ Web of Conferences]]></source>
<year>2017</year>
<volume>162</volume>
</nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rashad]]></surname>
<given-names><![CDATA[M. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Turky]]></surname>
<given-names><![CDATA[A. O.]]></given-names>
</name>
<name>
<surname><![CDATA[Kandil]]></surname>
<given-names><![CDATA[A. T.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Optical and electrical properties of Ba1&#8722;xSrxTiO3 nanopowders at different Sr2+ ion content]]></article-title>
<source><![CDATA[J. Mater. Scie.: Materials in Electronics]]></source>
<year>2013</year>
<volume>24</volume>
</nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Marrero-López]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Romero]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Martín]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramos]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Effect of the deposition temperature on the electrochemical properties of La0.6Sr0.4Co0.8Fe0.2O3&#8722;&#948; cathode prepared by conventional spray-pyrolysis]]></article-title>
<source><![CDATA[J. Power Sources]]></source>
<year>2014</year>
<volume>255</volume>
</nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Argaman]]></surname>
<given-names><![CDATA[Nathan]]></given-names>
</name>
<name>
<surname><![CDATA[Makov]]></surname>
<given-names><![CDATA[Guy]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Density Functional Theory-an introduction]]></article-title>
<source><![CDATA[American J. Phys.]]></source>
<year>2000</year>
<volume>68</volume>
</nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="">
<source><![CDATA[]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Schwarz]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Madsen]]></surname>
<given-names><![CDATA[G.K.H.]]></given-names>
</name>
<name>
<surname><![CDATA[Kvasnicka]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Luitz]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Vienna University of Technology]]></source>
<year>2001</year>
<publisher-loc><![CDATA[Vienna, Austria ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B14">
<label>14</label><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 Correlation Effects]]></article-title>
<source><![CDATA[Phys. Rev.]]></source>
<year>1965</year>
<volume>140</volume>
</nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Perdew]]></surname>
<given-names><![CDATA[J. P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces]]></article-title>
<source><![CDATA[Physical Review Letters]]></source>
<year>2008</year>
<volume>100</volume>
</nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tran]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Blaha]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential]]></article-title>
<source><![CDATA[Physical Review Letters]]></source>
<year>2009</year>
<volume>102</volume>
</nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Becke]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Roussel]]></surname>
<given-names><![CDATA[M. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Exchange holes in inhomogeneous systems: A coordinate-space model]]></article-title>
<source><![CDATA[Phys. Rev. A]]></source>
<year>1989</year>
<volume>39</volume>
</nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Parr]]></surname>
<given-names><![CDATA[R. G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Development of the ColleSalvetti correlation-energy formula into a functional of the electron density]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>1988</year>
<volume>37</volume>
</nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Murnaghan]]></surname>
<given-names><![CDATA[F. D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Proc. Natl. Acad. Sci. USA]]></source>
<year>1944</year>
<volume>30</volume>
</nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jamal]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[IRelast and 2DR-optimize packages are provided by M. Jamal as part of the commercial code WIEN2K]]></source>
<year>2013</year>
</nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hellwege]]></surname>
<given-names><![CDATA[K. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Hellwege]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Numerical Data and Functional Relationships in Science and Technology]]></source>
<year>1969</year>
<volume>3</volume>
<publisher-loc><![CDATA[Berlin ]]></publisher-loc>
<publisher-name><![CDATA[Springer Verlag]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Camargo-Martínez]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Baquero]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[The band gap problem: the accuracy of the Wien2k code onfronted]]></source>
<year>2013</year>
</nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="">
<source><![CDATA[Bilbao Crystallographic Server]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ivanovskii]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Mechanical and electronic properties of diborides of transition 3d-5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials]]></article-title>
<source><![CDATA[Progress in Materials Science]]></source>
<year>2012</year>
<volume>57</volume>
</nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Shein]]></surname>
<given-names><![CDATA[IR]]></given-names>
</name>
</person-group>
<source><![CDATA[AL Ivanovskii]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mouhat]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Coudert]]></surname>
<given-names><![CDATA[F.-X.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Necessary and sufficient elastic stability conditions in various crystal systems]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>2014</year>
<volume>90</volume>
</nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Abraham]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Pagare]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Sanyal]]></surname>
<given-names><![CDATA[S. P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations]]></article-title>
<source><![CDATA[Indian J. Mat. Sci.]]></source>
<year>2015</year>
<volume>2015</volume>
</nlm-citation>
</ref>
<ref id="B28">
<label>28</label><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>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
