期刊
PHYSICAL REVIEW B
卷 95, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.045140
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资金
- Oak Ridge National Laboratory Division of Scientific User facilities
In the present work we developed an orbital coupling model for cubic full Heusler compounds that provides a unified set of rules that account for the chemical ordering, magnetic moment, and composition of the most promising candidates for half-metallicity. The origin and limitations of the rules are clearly described. To the best of our knowledge all of the several dozen half-metallic Heusler compounds known in the literature that follow the M-t = N-t - 24 or M-t = N-t - 28 generalized Slater-Pauling behavior satisfy the derived half-metallicity rule. Calculations performed by using density functional theory-performed for 259 compounds-confirm the validity of our model and derived rules for broad classes of Heusler compounds.
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