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<article article-type="meeting-report" dtd-version="1.3" xml:lang="ru">
  <front xmlns:xlink="http://www.w3.org/1999/xlink">
    <journal-meta>
      <journal-title-group>
        <journal-title>St. Petersburg Polytechnic University Journal: Physics and Mathematics</journal-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Научно-технические ведомости СПбГПУ. Физико-математические науки</trans-title>
        </trans-title-group>
      </journal-title-group>
      <issn pub-type="epub">2304-9782, 2618-8686, 2405-7223</issn>
    </journal-meta>
    <article-meta xmlns:xlink="http://www.w3.org/1999/xlink">
      <article-id pub-id-type="publisher-id">11</article-id>
      <article-id pub-id-type="doi">10.18721/JPM.153.111</article-id>
      <title-group>
        <article-title>Atomic and electronic structure of YFeO3 surface with oxygen vacancies</article-title>
        <trans-title-group xml:lang="ru">
          <trans-title>Атомная и электронная структура поверхности YFeO3 с кислородными вакансиями</trans-title>
        </trans-title-group>
      </title-group>
      <contrib-group>
        <contrib contrib-type="author">
          <name>
            <surname>Gnidenko</surname>
            <given-names>Anton</given-names>
          </name>
          <email>agnidenko@mail.ru</email>
        </contrib>
        <contrib contrib-type="author">
          <name>
            <surname>Chigrin</surname>
            <given-names>Pavel</given-names>
          </name>
          <email>pal_chig@mail.ru</email>
        </contrib>
      </contrib-group>
      <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2022-10-24">
        <day>24</day>
        <month>10</month>
        <year>2022</year>
      </pub-date>
      <volume>15</volume>
      <issue>3.1</issue>
      <fpage>65</fpage>
      <lpage>70</lpage>
      <self-uri xmlns:xlink="http://www.w3.org/1999/xlink" content-type="pdf" xlink:href="https://physmath.spbstu.ru/userfiles/files/articles/2022/3.1/11_15(3_1)2022_65-70.pdf"/>
      <abstract xml:lang="en">
        <p>The atomic and electronic structure of YFeO3 surfaces at the formation of oxygen vacancies are investigated by the methods of quantum-mechanical calculations. The (100), (001), and (010) surfaces are considered. The dependence of the formation energy of surface oxygen vacancy on its concentration and type of surface is shown. (100) surface oxygen vacancy has the lowest formation energy. During the formation of vacancies on the surface, the 3d states of Fe split into bulk, surface, and near-surface states.</p>
      </abstract>
      <kwd-group xml:lang="en">
        <kwd>density functional theory</kwd>
        <kwd>pseudopotential method</kwd>
        <kwd>surface effects</kwd>
        <kwd>yttrium orthoferrite</kwd>
        <kwd>oxygen vacancies</kwd>
      </kwd-group>
    </article-meta>
  </front>
</article>
