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First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation

✍ Scribed by Sanjay D. Gupta; Sanjeev K. Gupta; Prafulla K. Jha


Book ID
116375757
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
897 KB
Volume
49
Category
Article
ISSN
0927-0256

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First principles lattice dynamical study
✍ Prafulla K. Jha; Sanjeev K. Gupta πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 951 KB

An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa 3 and SbNBa 3 . The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermo

First-principles lattice dynamical study
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A first-principles pseudopotential method is used to investigate the structural and elastic properties of ScAs and ScSb in their ambient B1(NaCl) and in high pressure B2 (CsCl) phases and phonon structures at zero and close to phase transition pressure. The calculated lattice constants, static bulk