PRESSURE EFFECT ON ELECTRONIC BAND STRUCTURES OF NIAS-TYPE CHROMIUM CHALCOGENIDES

Pressure influence on the electronic band structure of NiAs-type CrTe is studied for non-magnetic and ferromagnetic states by using a self-c onsistent LAPW method. The total energy is calculated as a function of the lattice spacing a, keeping the ratio c/a as the observed value. T he ferromagnetic state is found to be always stable energetically. For the ferromagnetic state, which is realized below T-C = 340 K, the the oretical lattice spacing a is obtained as 4.18 Angstrom, which agrees fairly well with the observed one. The magnetic moment arises from mai nly the Cr-site and it is remarkably reduced by the pressure as observ ed. A small magnetic moment is induced at Te-site in the direction ant iparallel to the moment at the Cr-site. (C) 1998 Elsevier Science B.V. All rights reserved.