期刊
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS
卷 40, 期 12B, 页码 L1355-L1358出版社
JAPAN SOC APPLIED PHYSICS
DOI: 10.1143/JJAP.40.L1355
关键词
ab initio calculation; perovskite oxides; barium titanate; magnetism; material design
We have performed ab-initio total energy calculations for the system of BaTiO3 doped with 3d transition metal (from Se to Cu), within the framework of the local spin-density approximation (LSDA). Total energies corresponding to the nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations of the magnetic ordering were calculated to examine the magnetic stability. The results predict that the Cr-, Mn-, and Fe-doped BaTiO3 are candidates for ferromagnetic fabrication. Above all, Mn-doped BaTiO3 is the most promising, although carrier doping is necessary.
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