| Инд. авторы: | Lavrentyev A.A., Gabrelian B.V., Vu V.T., Ananchenko L.N., Isaenko L.I., Yelisseyev A., Krinitsin P.G., Khyzhun O.Y. |
| Заглавие: | Electronic structure and optical properties of noncentrosymmetric LiGaGe2Se6, a promising nonlinear optical material |
| Библ. ссылка: | Lavrentyev A.A., Gabrelian B.V., Vu V.T., Ananchenko L.N., Isaenko L.I., Yelisseyev A., Krinitsin P.G., Khyzhun O.Y. Electronic structure and optical properties of noncentrosymmetric LiGaGe2Se6, a promising nonlinear optical material // Physica B: Condensed Matter. - 2016. - Vol.501. - P.74-83. - ISSN 0921-4526. |
| Идентиф-ры: | DOI: 10.1016/j.physb.2016.08.021; SCOPUS: 2-s2.0-84983410207; WoS: 000386815500011; |
| Реферат: | eng: X-ray photoelectron core-level and valence-band spectra are measured for pristine and Ar+ ion-bombarded surfaces of LiGaGe2Se6 single crystal grown by Bridgman-Stockbarger technique. Further, electronic structure of LiGaGe2Se6 is elucidated from both theoretical and experimental viewpoints. Density functional theory (DFT) calculations are made using the augmented plane wave +local orbitals (APW+lo) method to study total and partial densities of states in the LiGaGe2Se6 compound. The present calculations indicate that the principal contributors to the valence band are the Se 4p states: they contribute mainly at the top and in the central portion of the valence band of LiGaGe2Se6, with also their significant contributions in its lower portion. The Ge 4s and Ge 4p states are among other significant contributors to the valence band of LiGaGe2Se6, contributing mainly at the bottom and in the central portion, respectively. In addition, the calculations indicate that the bottom of the conduction band is composed mainly from the unoccupied Ge s and Se p states. The present DFT calculations are supported experimentally by comparison on a common energy scale of the X-ray emission bands representing the energy distribution of the 4p states associated with Ga, Ge and Se and the XPS valence-band spectrum of the LiGaGe2Se6 single crystal. The main optical characteristics of the LiGaGe2Se6 compound are elucidated by the first-principles calculations. © 2016 Elsevier B.V.
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| Ключевые слова: | Semiconductors; X-ray emission spectroscopy; X-ray photoelectron spectroscopy; Calculations; Core levels; Density functional theory; Electromagnetic wave emission; Electronic structure; X ray photoelectron spectroscopy; X ray emission spectroscopy; Optical characteristics; Non-linear optical material; Ion bombarded surface; First-principles calculation; Electronic structure and optical properties; Electronic structure; Augmented plane waves; X ray scattering; Valence bands; Single crystals; Single crystal surfaces; Semiconductor materials; Semiconducting selenium compounds; Photons; Photoelectrons; Photoelectron spectroscopy; Optical properties; Optical materials; Optical emission spectroscopy; Ion beams; Germanium; Emission spectroscopy; Bridgman-Stockbarger Techniques; Optical properties; |
| Издано: | 2016 |
| Физ. хар-ка: | с.74-83 |