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<article article-type="research-article" dtd-version="1.3" xml:lang="ru">
  <front xmlns:xlink="http://www.w3.org/1999/xlink">
    <journal-meta>
      <journal-id journal-id-type="elibrary">https://www.elibrary.ru/title_about_new.asp?i</journal-id>
      <journal-title-group>
        <journal-title>Materials physics and mechanics</journal-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Механика и физика материалов</trans-title>
        </trans-title-group>
      </journal-title-group>
      <issn pub-type="epub">1605-8119</issn>
    </journal-meta>
    <article-meta xmlns:xlink="http://www.w3.org/1999/xlink">
      <article-id pub-id-type="publisher-id">3</article-id>
      <title-group>
        <article-title>Electronic Properties of Ternary Compounds with Vacancy Clusters: ab initio Simulation</article-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Electronic Properties of Ternary Compounds with Vacancy Clusters: ab initio Simulation</trans-title>
        </trans-title-group>
      </title-group>
      <contrib-group>
        <contrib contrib-type="author">
          <name>
            <surname>Kozlova</surname>
          </name>
          <xref ref-type="aff" rid="aff1"/>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Lyskouski</surname>
          </name>
          <xref ref-type="aff" rid="aff1"/>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Nelayev</surname>
          </name>
          <xref ref-type="aff" rid="aff1"/>
        </contrib>
      </contrib-group>
      <aff id="aff1">Belarusian State University of Informatics and Radioelectronics</aff>
      <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2012-05-15">
        <day>15</day>
        <month>05</month>
        <year>2012</year>
      </pub-date>
      <volume>13</volume>
      <issue>2</issue>
      <fpage>124</fpage>
      <lpage>129</lpage>
      <self-uri xmlns:xlink="http://www.w3.org/1999/xlink" content-type="pdf" xlink:href="https://mpm.spbstu.ru/userfiles/files/MPM_2012_13_2_P03.pdf"/>
      <abstract xml:lang="en">
        <p>Electronic and magnetic properties of ternary crystal TlMeX2 compound (TlGaS2 as an example) with alone vacancy or their clusters were studied by means of first-principle (ab initio) approximation. It was shown that presence of S-vacancy clusters narrows the band gap of TlGaS2 crystal significantly while Tl - vacancy clusters increase it slightly. Restructuring TlGaS2 crystal due to vacancy or vacancy clusters presence leads to manifestation of ferromagnetic properties of the compound with the spin polarization value approx. 22 % when the number of vacancies in the cluster increases up to extremely high values. Revealed phenomena may be used in the censoring applications.</p>
      </abstract>
      <kwd-group xml:lang="en">
        <kwd>ab initio simulation</kwd>
        <kwd>electronic properties</kwd>
        <kwd>spin</kwd>
        <kwd>anisotropy</kwd>
        <kwd>TlMeX2 compounds</kwd>
        <kwd>sensory</kwd>
      </kwd-group>
    </article-meta>
  </front>
</article>
