First-principles prediction on elastic anisotropic, optical, lattice dynamical properties of ZnGeP2

The elastic anisotropic, band structure, optical and lattice dynamical properties of ZnGeP 2 have been investigated via density functional theory and density functional perturbation theory. The calculated lattice constants and elastic constants of ZnGeP 2 are in good agreement with the previous resu...

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Bibliographic Details
Published in:Indian journal of physics 2020-09, Vol.94 (9), p.1335-1341
Main Authors: Zhang, ShunRu, Zeng, DuoPeng, Hou, HaiJun, Yu, You
Format: Article
Language:English
Subjects:
Anisotropy
Astrophysics and Astroparticles
Band structure of solids
Brillouin zones
Constants
Density functional theory
Elastic anisotropy
Elastic properties
First principles
Forecasting
Lattice parameters
Mathematical analysis
Optical properties
Original Paper
Perturbation methods
Perturbation theory
Physics
Physics and Astronomy
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Summary:The elastic anisotropic, band structure, optical and lattice dynamical properties of ZnGeP 2 have been investigated via density functional theory and density functional perturbation theory. The calculated lattice constants and elastic constants of ZnGeP 2 are in good agreement with the previous results. The anisotropy in elasticity has been visualized by three-dimensional surfaces and the planar projection contours. ZnGeP 2 shows an obvious elastic anisotropy under zero pressure, and the anisotropy increases with the increase in pressure. The hybrid functional HSE06 is used to evaluate the electronic properties of ZnGeP 2 , and the results suggests that the HSE06 hybrid functional can obtain more reasonable band structure. ZnGeP 2 shows direct band gap of 2.06 eV. In addition, the optical spectrum is derived for photon energies up to 40 eV. The phonon frequencies at the Brillouin zone center are calculated and discussed.
ISSN:0973-1458
0974-9845
DOI:10.1007/s12648-019-01575-8