Structural, Elastic, Electronic and Optical Properties of Be₂X(X=C, Si, Ge, Sn): First Principle Study

2021/12/20 by Gupta, Prakash Chanda, Adhikari, Rajendra
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2112.10521

Abstract

We computed structural, elastic, electronic and optical properties of Be2X(X = C; Si; Ge; Sn) family of antiuorite with ab initio DFT calculations using the generalized gradient approximation (GGA). The different parameters such as geometry optimization, band structure, density of states, elastic constants, dielectric functions have been studied. We also calculated bandgap using PBE0 and HSE hybrid functionals to compare experimental bandgap of Be2C. Although three of the compounds are hypothetical in nature, their formation energy found to be negative. The calculated values of elastic constants indicates antiuorite Be2X are mechanically stable. The graph of real part of epsilon shows negative value giving promising resultfor blanket behaviour of Be2X from radiation damage.

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