First principles lattice dynamical study of the cubic antiperovskite compounds AsNBa3 and SbNBa3 |
| |
| Authors: | Prafulla K Jha Sanjeev K Gupta |
| |
| Institution: | 1. Department of Physics, Bhavnagar University, Bhavnagar-364 022, India;2. Dipartimento di Fisica, Università di Modena e Reggio Emilia and S3 National Research Centre of CNR-INFM via Campi 213/A-41125 Modena, Italy;1. Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu 625019, India;2. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu 603203, India;1. Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Quaid-i-Azam Campus, Lahore, 54590, Pakistan;2. Institute of Physics, Centre for Advanced Studies in Physics (CASP), Government College (GC), University Lahore, 54000, Pakistan |
| |
| Abstract: | An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa3 and SbNBa3. The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermodynamic quantities of both antiperovskites are obtained. The calculated lattice constants, elastic and bulk properties are compared with the available theoretical data. This is the first systematic and quantitative prediction of phonon and thermodynamical properties of these antiperovskite compounds. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
