Ab initio study of magnetic coupling in CaCu_35_4O_(12) (B = Ti, Ge, Zr, and Sn)

Masayuki Toyoda; Kunihiko Yamauchi; Tamio Oguchi

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Ab initio study of magnetic coupling in CaCu_35_4O_(12) (B = Ti, Ge, Zr, and Sn)

机译：从头开始研究CaCu_35_4O_（12）中的磁耦合（B = Ti，Ge，Zr和Sn）

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摘要

Magnetism of A-site-ordered perovskites, CaCu_3Ti_4O_(12), CaCu_3Ge_4O_(12), CaCu_3Sn_4O_(12), and CaCu_3Zr_4O_(12),is comprehensively studied by means of ab initio electronic structure calculations. The magnetic exchange coupling constants between Cu-site spins, J_1 J_2, and J_3, are estimated within an effective Heisenberg model, revealing relative importance of J_3 despite its long interaction length. The ground-state magnetic order is reasonably explained by the combination of (ⅰ) relatively weak ferromagnetic superexchange interaction (J_1) that works for all the oxides and (ⅱ) antiferromagnetic long-range superexchange interaction (J_3) that works selectively for CaCu_3Ti_4O_(12) and CaCu_3Zr_4O_(12).

机译：通过从头算电子结构计算，全面研究了A位定序钙钛矿CaCu_3Ti_4O_（12），CaCu_3Ge_4O_（12），CaCu_3Sn_4O_（12）和CaCu_3Zr_4O_（12）的磁性。在有效的Heisenberg模型中估算了Cu位置自旋J_1 J_2和J_3之间的磁交换耦合常数，尽管J_3的相互作用时间长，但也显示出其相对重要性。（ⅰ）对所有氧化物起作用的相对弱的铁磁超交换相互作用（J_1）和对CaCu_3Ti_4O_（12）有选择地起作用的（ⅱ）反铁磁远程超交换相互作用（J_3）的组合合理地解释了基态磁阶）和CaCu_3Zr_4O_（12）。

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来源
《Physical review》 |2013年第22期|224430.1-224430.7|共7页
作者
Masayuki Toyoda; Kunihiko Yamauchi; Tamio Oguchi;
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作者单位

CREST, Japan Science and Technology Agency, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan,The Institute of Scientific and Industrial Research, Osaka University, 8-1, Mihogaoka, Ibaraki, Osaka 567-0047, Japan;

The Institute of Scientific and Industrial Research, Osaka University, 8-1, Mihogaoka, Ibaraki, Osaka 567-0047, Japan;

CREST, Japan Science and Technology Agency, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan,The Institute of Scientific and Industrial Research, Osaka University, 8-1, Mihogaoka, Ibaraki, Osaka 567-0047, Japan;

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quantized spin models;

机译：量化自旋模型;

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Ab initio study of magnetic coupling in CaCu_35_4O_(12) (B = Ti, Ge, Zr, and Sn)

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