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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.49 [2011] >
IJPAP Vol.49(10) [October 2011] >
| Title: | First principles study of electronic, elastic and lattice dynamical properties of Mg2X (X= Si, Ge and Sn) compounds |
| Authors: | Pandit, Premlata
Sanyal, Sankar P |
| Keywords: | Semiconductor
Electronic band structure
Phonon
Mechanical properties |
| Issue Date: | Oct-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | First principles pseudopotential method based on density functional theory
is used to investigate the structural, electronic, elastic and phonon
properties of Mg2X (X=Si, Ge, Sn) compounds at ambient pressure in
antifluorite (anti-CaF2-type) structure. The calculated lattice
parameters, static bulk modulus, its first order pressure derivatives and the
elastic constants are compared with available experimental and other
theoretical results. All the compounds have shown very small indirect band gap.
The linear response method is applied to determine the phonon dispersion
relations and phonon density of states. The phonon frequencies of these
compounds are compared with Raman frequency to reveal small LO-TO splitting at
zone center. |
| Page(s): | 692-697 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.49(10) [October 2011]
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