Robust Half-Metallic Character and Large Oxygen Magnetism in a Perovskite Cuprate
Xiangang Wan, Masanori Kohno, Xiao Hu
DOI 10.1103/PhysRevLett.95.146602 · Physical Review Letters
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Abstract
The new perovskite cuprate material Sr8CaRe3Cu4O24, which behaves ferrimagnetically and shows an unusually high Curie temperature (TC∼440 K), is found from density-functional theory calculation to display several surprising properties after hole doping or chemical substitution: (1) Half metal (HM) is realized by replacing Re with W or Mo while TC remains high; (2) hole-doped Sr8CaRe3Cu4O24 is also HM with high TC. Moreover, we find that the O atoms will carry a large magnetic moment after hole doping, which is in sharp contrast to the generally accepted concept that magnetism in solids requires partially filled shells of d or f electrons in cations. The material Sr8CaRe3Cu4O24 is therefore expected to provide a very useful platform for material design and development.
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