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Phonons and their pressure dependence of MnAs and MnN by ab initio calculations
Author(s) -
Alves H. W. Leite
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200880538
Subject(s) - condensed matter physics , phonon , ab initio , ab initio quantum chemistry methods , bowing , work (physics) , chemistry , materials science , thermodynamics , physics , philosophy , theology , organic chemistry , molecule
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)