Phonons and their pressure dependence of MnAs and MnN by ab initio calculations

In this work, theoretical results for the equation of state, the phonon dispersions and their pressure dependence of MnAs and MnN are presented. The results show that the inclusion of spin‐polarization effects in the calculations is important in order to give the correct energy ordering of the possi...

Full description

Saved in:
Bibliographic Details
Published in:Physica Status Solidi (b) 2009-03, Vol.246 (3), p.558-562
Main Author: Alves, H. W. Leite
Format: Article
Language:English
Subjects:
62.50.−p
63.20.dk
71.15.Nc
71.20.Nr
72.80.Ga
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work, theoretical results for the equation of state, the phonon dispersions and their pressure dependence of MnAs and MnN are presented. The results show that the inclusion of spin‐polarization effects in the calculations is important in order to give the correct energy ordering of the possible structures, and are in good agreement with the experimental results whenever this comparison is possible. Based on the obtained results, it is found that the phonon frequencies of these materials are very sensitive to the applied pressure. Moreover, the pressure dependence of the vibrational modes of both MnAs and MnN show a negative bowing which has its value increased when we go from a structure with lower symmetry to a high symmetric one. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.200880538