donstuAdvanced Engineering Research (Rostov-on-Don)Advanced Engineering Research (Rostov-on-Don)2687-1653Don State Technical University10.12737/19692donstu-84Research ArticleINFORMATION TECHNOLOGY, COMPUTER SCIENCE AND MANAGEMENTИНФОРМАТИКА, ВЫЧИСЛИТЕЛЬНАЯ ТЕХНИКА И УПРАВЛЕНИЕBand structure and magnetic properties of cubic crystals InxGa1-xN: Ab initio calculationsЗонная структура и магнитные свойства кубических кристаллов InxGa1-xN: Ab initio расчётыИлясовВиктор ВасильевичIlyasovVictor V.viily@mail.ruЖдановаТатьяна ПавловнаZhdanovaTatyana P.zhdanovatp@gmail.comЕршовИгорь ВладимировичEvelsonLev I.levelmoscow@mail.ruНикифоровИгорь ЯковлевичNikiforovIgor Y.noemail@neicon.ruДонской государственный технический университетРоссияDon State Technical UniversityRussian Federation201630062016162111120Copyright © Ilyasov V.V., Zhdanova T.P., Evelson L.I., Nikiforov I.Y., 20162016Илясов В.В., Жданова Т.П., Ершов И.В., Никифоров И.Я.Ilyasov V.V., Zhdanova T.P., Evelson L.I., Nikiforov I.Y.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.vestnik-donstu.ru/jour/article/view/84

Band structure of solid solutions InxGa1-xN with sphalerite structure and with considerable percentage of indium (x = 0,25; 0,5; 0,6; 0,7; 0,75; 0,9; 0,95; 0,97; 0,99; 1,0 ) is calculated using the density-functional theory (DFT) and the cluster version of the local coherent potential method within the frame of the multiple scattering theory. The electron structure of the ternary solutions of InxGa1-xN in sphalerite crystallographic modification is compared; the interpretation of their features is given. The concentration dependence on the energy gap for the entire variation range of the indium content in the solution is obtained. The spin polarization effect of the states of In, Ga, and N for the alloys with the considerable percentage of In, as well as the transition of the ternary solutions of In0.75Ga0.25N into the of magnetic semiconductor state is found out. The magnetic moments of In, Ga, and N atoms, and the saturation magnetization in InxGa1-xN semiconductor system are determined.

Зонная структура твёрдых растворов InxGa1-xNсо сфалеритной структурой и большим содержанием индия ( x = 0,25; 0,5; 0,6; 0,7; 0,75; 0,9; 0,95; 0,97; 0,99; 1,0) рассчитана методами теории функционала плотности (DFT) и кластерной версии локального когерентного потенциала, в рамках теории многократного рассеяния. Проведено сравнение электронной структуры тройных растворов InxGa1-xNсфалеритной кристаллографической модификации, дана интерпретация их особенностей. Получена концентрационная зависимость ширины запрещённой полосы для всего диапазона изменения содержания индия в растворе. Обнаружен эффект спиновой поляризации состояний In, Ga и N для растворов с большим молярным содержанием In и переход тройных систем In0.75Ga0.25Nв состояние магнитного полупроводника. Определены магнитные моменты на атомах In, Ga и N и намагниченность насыщения полупроводниковой системы InxGa1-xN.

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The authors declare that there are no conflicts of interest present.