๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Structural, electronic and thermodynamic properties of cubic Zn3N2 under high pressure from first-principles calculations

โœ Scribed by Zuo Li; Pu Wang; Haihua Chen; Xinlu Cheng


Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
817 KB
Volume
406
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

โœฆ Synopsis


The structural, electronic and thermodynamic properties of cubic Zn 3 N 2 under hydrostatic pressure up to 80 GPa are investigated using the local density approximation method with pseudopotentials of the ab initio norm-conserving full separable Troullier-Martin scheme in the frame of density functional theory. The structural parameters obtained at ambient pressure are in agreement with experimental data and other theoretical results. The change of bond lengths of two different types of Zn-N bond with pressure suggests that the tetrahedral Zn-N bond is slightly less compressible than the octahedral bond. By fitting the calculated band gap, the first and second order pressure coefficients for the direct band gap ofthe Zn 3 N 2 were determined to be 1.18 ร‚ 10 ร€ 2 eV/GPa and ร€ 2.4 ร‚ 10 ร€ 4 eV/(GPa) 2 , respectively. Based on the Mulliken population analysis, Zn 3 N 2 was found to have a higher covalent character with increasing pressure. As temperature increases, heat capacity, enthalpy, product of temperature and entropy increase, whereas the Debye temperature and free energy decrease. The present study leads to a better understanding of how Zn 3 N 2 materials respond to compression.


๐Ÿ“œ SIMILAR VOLUMES


First-principles study of the structural
โœ B. Ghebouli; M.A. Ghebouli; M. Fatmi; A. Bouhemadou ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 756 KB

The structural, elastic, electronic, optical and thermodynamic properties of the perovskite chloride CsCdCl 3 were investigated using the pseudo-potential plane wave (PP-PW) within the Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA). The computed lattice parameter agre