Vestnik of Don State Technical University Vestnik of Don State Technical University Вестник Донского государственного технического университета 1992-5980 11896 10.12737/19692 Информатика, вычислительная техника и управление INFORMATION TECHNOLOGY, COMPUTER SCIENCE AND MANAGEMENT Информатика, вычислительная техника и управление Band structure and magnetic properties of cubic crystals InxGa1-xN: Ab initio calculations Зонная структура и магнитные свойства кубических кристаллов InxGa1-xN: Ab initio расчёты Ершов Игорь Владимирович Ershov Igor Владимирович Жданова Татьяна Павловна Zhdanova Tatyana Павловна Илясов Виктор Васильевич Ilyasov Victor Васильевич viily@mail.ru Никифоров Игорь Яковлевич Nikiforov Igor Яковлевич 18 05 2016 18 05 2016 16 2 111 120 https://zh-szf.ru/en/nauka/article/11896/view

Зонная структура твёрдых растворов InxGa1-xNсо сфалерит-ной 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 мно-гократного рассеяния. Проведено сравнение электронной структуры тройных растворов InxGa1-xNсфалеритной кри-сталлографической модификации, дана интерпретация их особенностей. Получена концентрационная зависимость ширины запрещённой полосы для всего диапазона измене-ния содержания индия в растворе. Обнаружен эффект спи-новой поляризации состояний In, Ga и N для растворов с большим молярным содержанием In и переход тройных си-стем In0.75Ga0.25Nв состояние магнитного полупроводника. Определены магнитные моменты на атомах In, Ga и N и

Band structure of solid solutions InxGa1-xN with sphalerite struc-ture 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 scatter-ing 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 de-pendence 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 consid-erable percentage of In, as well as the transition of the ternary solu-tions 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 магнитный момент валентная зона ширина запрещённой полосы плотность электронных состояний. band structure magnetic moment valence band band gap density of electronic states.

The semiconductor solid solutions InxGa1-xN are the most promising materials for optoelectronics to obtain the blue and green light-emitting diodes which are used for high-density optical storage of information and high-power devices, for blue lasers for instance. The extraordinary property of these materials is the ability to operate over a wide temper-ature range and the insensitivity to X-ray irradiation [1, 2]. By varying of the indium percentage one can manage the value of the energy gap in the range from 1.92 eV (c-InN) [3] upto 3.2 eV (c-GaN) [3] that gives the opportunity to use these materials in various parts of spectrum [4, 5]. For the far ultraviolet region (240-300 nм) the semiconductor materials based on InxGa1-xN (0,5< x < 1) crystals are of high interest.

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