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Theoretical insights on the electron doping and Curie temperature in La‐doped Sr 2 CrWO 6
Author(s) -
Wang Jing,
Meng Jian,
Wu Zhijian
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21928
Subject(s) - curie temperature , doping , condensed matter physics , curie , electron , atomic orbital , magnetic moment , density functional theory , chemistry , materials science , ferromagnetism , physics , computational chemistry , quantum mechanics
The structure and electronic and magnetic properties of La x Sr 2– x CrWO 6 ( x = 0.0, 0.5, 1.0, 1.5, 2.0) were investigated by using the density functional theory. With the increase of La doping, the extra electrons are injected into W 5d orbitals, which makes the spin moments of W increase. In addition, the calculated Curie temperature and total magnetic moments decrease with the increase of the electron doping, in agreement with the experimental observation. This also means that the decrease of Curie temperature with the electron doping is intrinsic. Half metallic properties are obtained for x = 0.0, 0.5, 1.5, and 2.0, whereas for x = 1.0, the compound is semiconducting. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011