CaB6: a new semiconducting material for spin electronics.
CaB6: a new semiconducting material for spin electronics.
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DOI：
10.1103/physrevlett.87.016401
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发表时间：
2000-11
影响因子：
8.6
通讯作者：
HJ Tromp;P. Gelderen;P. Kelly;G. Brocks;PA Peter Bobbert
中科院分区：
文献类型：
--
作者：
HJ Tromp;P. Gelderen;P. Kelly;G. Brocks;PA Peter Bobbert
最近在la掺杂的CaB6中意外地在高温下观察到铁磁性。所有解释这一观测结果的理论建议的出发点是在局部密度近似内计算出CaB6的半金属电子结构。本文报道了单粒子激发谱的无参数准粒子计算结果，表明CaB6不是半金属，而是带隙为0.8+/-0.1 eV的半导体。La(x)Ca1-xB6中的磁性仅发生在La诱导杂质带莫特跃迁的金属侧。
Ferromagnetism was recently observed at unexpectedly high temperatures in La-doped CaB6. The starting point of all theoretical proposals to explain this observation is a semimetallic electronic structure calculated for CaB6 within the local density approximation. Here we report the results of parameter-free quasiparticle calculations of the single-particle excitation spectrum which show that CaB6 is not a semimetal but a semiconductor with a band gap of 0.8+/-0.1 eV. Magnetism in La(x)Ca1-xB6 occurs just on the metallic side of a Mott transition in the La-induced impurity band.