期刊
APPLIED PHYSICS LETTERS
卷 108, 期 9, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4943104
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资金
- NSF of China [11274070, 11474059]
- MOE [20120071110006]
- ShuGuang Program of Shanghai [12SG06]
Half metal is a promising spintronic material. Here, we explore, using first principles calculations, a spin-state transition induced half metallicity in a layered cobaltate via a physical or chemical pressure. Our exemplary first principles study shows that the layered cobaltate Sr2CoO3F would undergo a transition, under a pressure of 5.4GPa, from a high-spin antiferromagnetic insulator to an intermediate-spin ferromagnetic half-metal. The former phase is associated with a superexchange in a Mott insulator, and the latter one is due to a broad band formation and a kinetic energy gain of the partially occupied e(g) orbital. Note that the above transition could also be induced by a chemical pressure via doping in (Sr1-xCax)(2)CoO3F (x > 0.3). This work suggests that a cobaltate would be of a particular interest if stabilized into an intermediate-spin state. (C) 2016 AIP Publishing LLC.
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