Premium
Theoretical search for magnetic half‐Heusler semiconductors
Author(s) -
Toboła J.,
Kaprzyk S.,
Pecheur P.
Publication year - 2003
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.200301721
Subject(s) - condensed matter physics , magnetic moment , magnetism , fermi level , materials science , semiconductor , heusler compound , magnetic semiconductor , electronic structure , crystal (programming language) , band gap , ferromagnetism , physics , electron , optoelectronics , quantum mechanics , computer science , programming language
Electronic structure and magnetic properties of half‐Heusler FeV 1– x Mn x Sb, CoTi 1– x Mn x Sb and RhZr 1– x Mn x Sb for x ≤ 0.1 are studied from KKR‐CPA computations. Ordered compounds exhibit an energy gap at the Fermi level as large 0.45 eV (FeVSb), 0.95 eV (CoTiSb), and 1.14 eV (RhZrSb). Mn atoms diluted on lighter transition metal site show magnetic moments of 2.6 μ B , 3.2 μ B , and 3.8 μ B , respectively. KKR‐CPA calculations show that crystal defects in the half‐Heusler semiconductors may markedly change electronic states in the vicinity of the gap and also enhance local magnetic moment on Mn. In view of KKR‐CPA results coexistence of magnetism and semiconducting state in some VEC = 18 half‐Heusler alloys seems to be plausible, when some crystal defects exist.