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Ab initio electronic band structure calculations of half‐metallic c alcium pnictides
Author(s) -
Jaiganesh G.,
Eithiraj R. D.,
Kalpana G.,
Rajagopalan M.
Publication year - 2007
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.200743066
Subject(s) - ferromagnetism , condensed matter physics , magnetic moment , lattice constant , ab initio , bulk modulus , ab initio quantum chemistry methods , electronic band structure , zinc , electronic structure , formula unit , band gap , phase (matter) , ground state , materials science , chemistry , crystal structure , crystallography , physics , atomic physics , diffraction , molecule , organic chemistry , optics , metallurgy
Ab initio electronic structure calculations of hypothetical zinc‐blende CaX (X = P, As, Sb) were performed using tight‐binding linear muffin‐tin orbital method. It was found that, these compounds are ferromagnets exhibiting half‐metallicity. Total energy calculations show that the zinc blende ferromagnetic phase is more stable than the zinc‐blende non‐magnetic phase at equilibrium volume. Ground state properties such as equilibrium lattice constant, bulk modulus and cohesive energy were calculated. The calculated magnetic moment is found to be 1 μ B per formula unit for all these materials, which agrees well with the other theoretical results. On reducing the cell volume all these compounds are found to undergo a magnetic phase transition from zinc‐blende ferromagnetic phase to zinc‐blende non‐magnetic phase. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)