Full potential density functional study of structural, electronic and magnetic properties of Hg_{1x}Mn_{x}Te
Abstract
The density functional theory calculations of the structural, electronic and magnetic properties of the zincblende type Hg_{1x}Mn_{x}Te have been carried out by using the FPLAPW+lo method. Our calculations show that the lattice constants of Hg1_{x}Mn_{x}Te at different Mn concentrations exhibit the Vegard's law. The values of the spinexchange splitting energy ∆_{x}(d) as produced by the Mn 3_{d} states are given. The contribution of the valence band and the conduction band in the process of exchange and splitting is described by the exchange coupling constants N_{0}α and N_{0}β. Due to pd hybridization the value of the magnetic moment of Mn atoms reduces from its free space charge value.
 Publication:

Solid State Physics
 Pub Date:
 June 2012
 DOI:
 10.1063/1.4710455
 Bibcode:
 2012AIPC.1447.1229S
 Keywords:

 APW calculations;
 conduction bands;
 density functional theory;
 exchange interactions (electron);
 IIVI semiconductors;
 lattice constants;
 magnetic moments;
 manganese compounds;
 mercury compounds;
 semimagnetic semiconductors;
 valence bands;
 61.66.Fn;
 71.15.Mb;
 71.20.Nr;
 75.30.Cr;
 75.30.Et;
 75.50.Pp;
 Inorganic compounds;
 Density functional theory local density approximation gradient and other corrections;
 Semiconductor compounds;
 Saturation moments and magnetic susceptibilities;
 Exchange and superexchange interactions;
 Magnetic semiconductors