Abstract:
:Ab initio computations are performed to study the structural, elastic, electronic, and vibrational characteristics of the cubic antiperovskite compound PbNCa3 under pressure up to 50 GPa. By using the generalized gradient approximation (GGA), the equilibrium structural parameters, energy band structure, density of states, elastic properties, and phonon frequencies for PbNCa3 have been examined. We have obtained some concerned feature as Young modulus and Poisson ratio for this compound using the elastic parameters. The computed elastic constant values show that PbNCa3 is stable up to 30 GPa as mechanically. To assess the stability of this compound dynamically, we have investigated the one-phonon DOS and phonon dispersion relations under pressure. Our results indicate that the calculated structural parameter values at 0 GPa are in accord with the existing data.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ciftci YO,Evecen M,Alp İOdoi
10.1007/s00894-020-04656-2subject
Has Abstractpub_date
2021-01-03 00:00:00pages
7issue
1eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04656-2journal_volume
27pub_type
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