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Electronic Structure and Pressure Dependence for Some Ternary Calcium Nitrides
Author(s) -
Vansant P. R.,
Van Camp P. E.,
Van Doren V. E.,
Martins J. L.
Publication year - 1996
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.2221980112
Subject(s) - pseudopotential , orthorhombic crystal system , lattice constant , ternary operation , electronic structure , bulk modulus , plane wave , lattice (music) , condensed matter physics , nitride , chemistry , materials science , crystal structure , crystallography , computational chemistry , diffraction , physics , nanotechnology , quantum mechanics , layer (electronics) , computer science , acoustics , programming language
In this paper we present pseudopotential LDA calculations using a plane wave basis set. We investigate the structure of Ca 3 AsN and Ca 3 PN and consider its pressure dependence. Between the structures considered no phase transitions were found for positive pressures. Experimentally Ca 3 AsN and Ca 3 PN were found to have an orthorhombic structure which corresponds to a distorted cubic structure. Also theoretically this orthorhombic structure was found to be energetically the most favourable. Its corresponding lattice constants are in good agreement with the experimental data. Besides the lattice constants, the bulk moduli and its pressure derivatives we also calculate the electronic bandstructure.