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Electronic Structure and Magnetic Properties of Chromium Chalcogenides and Pnictides with NiAs Structure
Author(s) -
Polesya Svitlana,
Kuhn Gerhard,
Benea Diana,
Mankovsky Sergiy,
Ebert Hubert
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300314
Subject(s) - electronic structure , condensed matter physics , hamiltonian (control theory) , magnetic structure , monte carlo method , ab initio , electronic band structure , ground state , ab initio quantum chemistry methods , cluster (spacecraft) , stoichiometry , heisenberg model , materials science , ferromagnetism , chemistry , physics , magnetization , atomic physics , quantum mechanics , magnetic field , molecule , mathematical optimization , statistics , mathematics , computer science , programming language
The structural as well as electronic and magnetic properties of chromium chalcogenides and pnictides with NiAs structure were studied using the Korringa‐Kohn‐Rostoker (KKR) band structure method. The magnetic properties at finite temperature were investigated by means of Monte Carlo simulations on the basis of a classical Heisenberg Hamiltonian and the exchange coupling parameters calculated from first principles. Combination of ab initio electronic structure calculations with Monte Carlo simulations allowed to investigate both the ground state magnetic properties as well as the finite‐temperature properties. In the case of stoichiometric systems, these calculations allowed to explain the origin of magnetic structures in this system as observed experimentally. In case of non‐stoichiometric Cr‐(Te, Se) alloys the origin of finite‐temperature spin‐glass and cluster‐glass behaviors was clarified. In all cases a reasonable agreement with the experiment was obtained for the value of the critical temperature.