Robust Half-Metallic Character and Large Oxygen Magnetism in a Perovskite Cuprate

Details Robust Half-Metallic Character and Large Oxygen Magnetism in a Perovskite Cuprate Robust Half-Metallic Character and Large Oxygen Magnetism in a Perovskite Cuprate

2005-05-17

arxiv.org/abs/cond-mat/0505408v1

Phys. Rev. Lett. 95, 146602 (2005)

Physics

Condensed Matter

Materials Science

5 pages and 4 figures

Scientific paper

10.1103/PhysRevLett.95.146602

The new perovskite cuprate material Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$, which behaves ferrimagnetically and shows an unusually high Curie temperature ($T_c \sim$ 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 $T_c$ remains high; (2) hole-doped Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$ is also HM with high $T_c$. Moreover, we find that the O atoms will carry a large magnetic moment after hole doping, which is in sharp contrast with the generally accepted concept that magnetism in solid requires partially filled shells of $d$ or $f$ electrons in cations. The material Sr$_8$CaRe$_3$Cu$_4$O$_{24}$ is therefore expected to provide a very useful platform for material design and development.

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