The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs2 from first-principles calculations
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- 作者：Yasemin Ö. Çiftci ; Meryem Evecen ; Emine Aldırmaz
- 关键词：Pressure effect ; Ternary chalcopyrites ; Transition metals ; Phonon
- 刊名：Applied Physics A
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：123
- 期：1
- 全文大小：
- 刊物类别：Physics and Astronomy
- 刊物主题：Condensed Matter Physics; Optical and Electronic Materials; Nanotechnology; Characterization and Evaluation of Materials; Surfaces and Interfaces, Thin Films; Operating Procedures, Materials Treatment
- 出版者：Springer Berlin Heidelberg
- ISSN：1432-0630
- 卷排序：123
文摘
First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs2 with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young’s modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress–finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs2 are positive, indicating the dynamical stability of the studied compound.