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 <front>
  <journal-meta>
   <journal-id journal-id-type="publisher-id">Vestnik of Don State Technical University</journal-id>
   <journal-title-group>
    <journal-title xml:lang="en">Vestnik of Don State Technical University</journal-title>
    <trans-title-group xml:lang="ru">
     <trans-title>Вестник Донского государственного технического университета</trans-title>
    </trans-title-group>
   </journal-title-group>
   <issn publication-format="print">1992-5980</issn>
  </journal-meta>
  <article-meta>
   <article-id pub-id-type="publisher-id">989</article-id>
   <article-id pub-id-type="doi">10.12737/2023</article-id>
   <article-categories>
    <subj-group subj-group-type="toc-heading" xml:lang="ru">
     <subject>Технические науки</subject>
    </subj-group>
    <subj-group subj-group-type="toc-heading" xml:lang="en">
     <subject>Technical sciences</subject>
    </subj-group>
    <subj-group>
     <subject>Технические науки</subject>
    </subj-group>
   </article-categories>
   <title-group>
    <article-title xml:lang="en">Induced bandgap and magnetic behavior in zigzag graphene nanoribbons on hexagonal nitride boron: edge and substrate effects</article-title>
    <trans-title-group xml:lang="ru">
     <trans-title>Индуцированная полоса запрещённых энергий и магнитные свойства в нанолентах графена типа зигзаг на гексагональном нитриде бора: эффекты края и подложки</trans-title>
    </trans-title-group>
   </title-group>
   <contrib-group content-type="authors">
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Илясов</surname>
       <given-names>Виктор Васильевич</given-names>
      </name>
      <name xml:lang="en">
       <surname>Ilyasov</surname>
       <given-names>Victor Васильевич</given-names>
      </name>
     </name-alternatives>
     <email>viily@mail.ru</email>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Нгуен</surname>
       <given-names>Ван Чыонг </given-names>
      </name>
      <name xml:lang="en">
       <surname>Nguen</surname>
       <given-names>Van Chyong </given-names>
      </name>
     </name-alternatives>
     <email>chuongnguyen11@gmail.com</email>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Месхи</surname>
       <given-names>Бесарион Чохоевич</given-names>
      </name>
      <name xml:lang="en">
       <surname>Meskhi</surname>
       <given-names>Besarion Чохоевич</given-names>
      </name>
     </name-alternatives>
     <email>reception@donstu.ru</email>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Нгуен</surname>
       <given-names>Дык Чиен </given-names>
      </name>
      <name xml:lang="en">
       <surname>Nguen</surname>
       <given-names>Dyk Chien </given-names>
      </name>
     </name-alternatives>
    </contrib>
   </contrib-group>
   <pub-date publication-format="print" date-type="pub" iso-8601-date="2013-12-18T00:00:00+04:00">
    <day>18</day>
    <month>12</month>
    <year>2013</year>
   </pub-date>
   <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2013-12-18T00:00:00+04:00">
    <day>18</day>
    <month>12</month>
    <year>2013</year>
   </pub-date>
   <volume>13</volume>
   <issue>7</issue>
   <fpage>75</fpage>
   <lpage>87</lpage>
   <self-uri xlink:href="https://naukaru.ru/en/nauka/article/989/view">https://naukaru.ru/en/nauka/article/989/view</self-uri>
   <abstract xml:lang="ru">
    <p>Методом теории функционала плотности изучена зонная структура графеновых нанолент типа зигзаг N-ZGNR/h-BN(0001) с ферро- и антиферромагнитным типами упорядочения как возможная база новых материалов для спинтроники. С использованием теории функционала плотности установлены равновесные параметры атомной структуры нанолент графена и верхнего слоя нитрида бора, а также равновесная длина связи dx между атомными слоями наноленты 8-ZGNR и подложки h-BN(OOOl). Изучены закономерности изменения электронной структуры валентной полосы и индуцирования энергетической щели в ряду 6-ZGNR-^ 8-ZGNR-^6-ZGNR/h-BN(0001)^8-ZGNR/h-BN(0001)^rpa4&amp;#62;eH/h-BN(0001). Обсуждаются особенности спинового состояния на уровне Ферми, а также роли краевого эффекта и эффекта подложки в открытии энергетической щели в системах 6(8)-ZGNR/h-BN(0001). Показано, что в системах 6(8)-ZGNR/h-BN(0001) открывается энергетическая щель величиной более 340 мэВ. Дифференцированы вклады эффектов края наноленты графена и подложки в формирование данной щели. Оценены локальные магнитные моменты на атомах углерода в нанолентах графена в подвешенном состоянии и на подложке для ферро- и антиферромагнитного упорядочений. Показано, что локальные магнитные моменты на атомах углерода в нанолентах графена типа зигзаг 8-ZGNRs с ферро- и антиферромагнитным упорядочением дают сопоставимые значения. Крайние атомы углерода имеют наибольшие локальные магнитные моменты (0,28 μΒ) относительно остальных атомов углерода.</p>
   </abstract>
   <trans-abstract xml:lang="en">
    <p>The results of DFT research on the band structure of zigzag graphene nanoribbons N-ZGNR/h-BN(0001) with ferro-and antiferromagnetic ordering are presented. It is suitable as a potential base for new materials for spintronics. Equilibrium parameters of the graphene nanoribbon atomic structure and boron nitride top layer are determined as well as the equilibrium bond length between atomic layers of the 8-ZGNR nanoribbon and the substrate h-BN(0001). Change regularities of the valence band electronic structure and of the energy gap induction in series 6-ZGNR-^ 8-ZGNR-^ 6-ZGNR/h-BN(0001)^ 8-ZGNR/h-BN(0001)^ graphene/h-BN(0001) are studied. Spin state features at Fermi level, as well as the roles of the edge effect and the effect of substrate in the formation of the band gap in 6(8)-ZGNR/h-BN(0001) system are discussed. It is shown that 340 meV energy gap appears in 6(8)-ZGNR/h-BN(0001) systems. The contribution of the graphene nanoribbon edge and substrate in opening this energy gap is differentiated. Local magnetic moments on the carbon atoms in graphene nanoribbons in the suspended state and on the substrate with ferro- and antiferromagnetic ordering are estimated. It is shown that the local magnetic moments on the carbon atoms in zigzag graphene nanoribbons 8-ZGNRs with ferro- and antiferromagnetic ordering give almost identical values. The edge carbon atoms possess the largest local magnetic moments (0,28) relative to other carbon atoms.&#13;
&#13;
 </p>
   </trans-abstract>
   <kwd-group xml:lang="ru">
    <kwd>зонная структура</kwd>
    <kwd>гексагональный нитрид бора</kwd>
    <kwd>наноленты графена типа зигзаг</kwd>
    <kwd>магнитные моменты</kwd>
    <kwd>электронные свойства.</kwd>
   </kwd-group>
   <kwd-group xml:lang="en">
    <kwd>band structure</kwd>
    <kwd>hexagonal nitride boron</kwd>
    <kwd>zigzag graphene nanoribbon</kwd>
    <kwd>magnetic moments</kwd>
    <kwd>electronic properties.</kwd>
   </kwd-group>
  </article-meta>
 </front>
 <body>
  <p>Введение. С момента открытия в 2004 году уникальные свойства графена являются объектом повышенного внимания исследователей [1, 2]. Высокая подвижность носителей заряда в графене при комнатной температуре определяет широкие перспективы его использования для создания элементов и устройств спинтроники. Энергетической щелью в зонном спектре графена можно управлять, используя различные (диэлектрические [3, 4] и металлические [5]) подложки, графе-новые наноленты [6—8] и электрическое поле [9]. Влияние, например, диэлектрической подложки А12О3(0001), оказываемое на зонный спектр графена, заключается в появлении в окрестности уровня Ферми энергетической щели шириной порядка 55 мэВ [3]. Данный разрыв связан с неэквивалентным расположением атомов алюминия подложки по отношению к атомам углерода.         Графеновые наноленты интересны тем, что обладают нелинейным законом дисперсии для низкоэнергетического спектра п-электронов [7, 8]. Благодаря квантово-размерному эффекту наноленты содержат конечную запрещённую полосу Ед. Её величина зависит от ориентации границ нанолент относительно кристаллической решётки графена. Отличительной особенностью электронного спектра нанолент типа «зигзаг» {zigzag graphene nanoribbon — ZGNR) является наличие локализованных состояний на уровне Ферми, которые обусловлены атомами границ [8]. Наличие локализованных электронных состояний в графеновых нанолентах экспериментально установлено методом фотоэлектронной спектроскопии с угловым разрешением (ARPES) [10, 11].</p>
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