Ab initio study of the electronic and vibrational structures of tetragonal cadmium diarsenide
- 作者: Basalaev Y.1, Kopytov A.1, Poplavnoi A.1, Polygalov Y.1
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隶属关系:
- Kemerovo State University
- 期: 卷 51, 编号 6 (2017)
- 页面: 783-788
- 栏目: Microcrystalline, Nanocrystalline, Porous, and Composite Semiconductors
- URL: https://journals.rcsi.science/1063-7826/article/view/200079
- DOI: https://doi.org/10.1134/S1063782617060057
- ID: 200079
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详细
Ab initio calculations of the electronic spectrum, deformation electron density, and phonon frequencies at the center of the Brillouin zone of the CdAs2 tetragonal compound are carried out in the context of the density-functional method. It is established that the crystal is an indirect-gap semiconductor with a band gap of ~1 eV, which is in good agreement with well-known optical and electrical experimental data. The features of chemical bonding in the crystal are studied. The features are defined by the fact that As atoms form spiral chins of covalent As–As bonds, whereas Cd–As bonds are ionic-covalent. The ab initio calculated phonon frequencies are compared with the frequencies calculated in the Keating model and with experimental data; the partial contributions of Cd and As atoms are analyzed.
作者简介
Yu. Basalaev
Kemerovo State University
编辑信件的主要联系方式.
Email: ymbas@mail.ru
俄罗斯联邦, Kemerovo, 650043
A. Kopytov
Kemerovo State University
Email: ymbas@mail.ru
俄罗斯联邦, Kemerovo, 650043
A. Poplavnoi
Kemerovo State University
Email: ymbas@mail.ru
俄罗斯联邦, Kemerovo, 650043
Yu. Polygalov
Kemerovo State University
Email: ymbas@mail.ru
俄罗斯联邦, Kemerovo, 650043