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Magnetic properties of A II –B IV –C 2 V chalcopyrite semiconductors doped with 3d‐elements
Author(s) -
Krivosheeva Anna V.,
Shaposhnikov Victor L.,
Borisenko Victor E.,
Lazzari JeanLouis
Publication year - 2014
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.201350305
Subject(s) - spintronics , ferromagnetism , magnetic moment , magnetic semiconductor , silicon , materials science , doping , crystallography , germanium , lattice constant , spin polarization , ab initio quantum chemistry methods , condensed matter physics , semiconductor , chemistry , physics , metallurgy , organic chemistry , quantum mechanics , molecule , diffraction , optics , electron , optoelectronics
The ab initio calculations of electronic and magnetic properties ofA IIB IVC 2 Vchalcopyrites (II = Be, Zn, Cd; IV = Si, Ge; V = P, As) doped with 3d metals are presented within the scope of interest for semiconductor spintronics. Different concentrations of V, Cr, Mn, Fe, and Co atoms replacing II–II, II–IV, and IV–IV group sites are checked and the most stable configurations for each case are determined. The appearance of magnetic moments and the ferromagnetic state upon doping is analyzed. It is revealed that for all materials incorporation of Cr or Mn atoms leads to the appearance of magnetic moments, but only substitution of II group atoms yields a stable configuration with a ferromagnetic state. High spin polarization is obtained for Zn–IV–P 2 and Zn–IV–As 2 compounds whose lattice parameters are close to that of silicon and germanium (or GaAs), respectively. Moreover, the substitution of Be by Cr atoms in Be–IV–As 2 semiconductors (having a lattice parameter close to silicon) transforms them into half‐metals stable in the ferromagnetic state. Recommendations upon the further applicability of investigated materials for spintronics are proposed.