Volume 113, Number 2, January 2016
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||19 February 2016|
Pressure-induced ferromagnetic half-metallicity in cobaltocene
1 Beijing Computational Science Research Center - Beijing 100094, China
2 Faculty of Physics and Electronic Technology, Hubei University - Wuhan 430062, China
3 Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences - Shenzhen 518055, China
4 School of Physics and Electrical Engineering, Anyang Normal University - Henan 455000, China
Received: 22 October 2015
Accepted: 3 February 2016
The electronic and magnetic properties in organometallic compound cobaltocene under pressure have been investigated by the first-principles calculations based on the van der Waals density functional theory. At ambient pressure, cobaltocene lies in the paramagnetic state, which is consistent with the experimental measurements. With increasing pressure, the paramagnetic phase evolves into the ferromagnetic semiconducting phase. When pressure exceeds 60 GPa, the closing of gap between valent and conducting bands results in the ferromagnetic half-metallicity in cobaltocene. The formation of the metallic state can be understood in terms of the orientation and hybridization of Co dxz, dyz and C pz orbitals. We also find that the ferromagnetic half-metallicity arises at much lower pressure upon doping rhodocene into cobaltocene. Our results provide a new route to realize the half-metallicity in cobaltocene and similar metallocene compounds.
PACS: 75.25.-j – Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.) / 71.20.-b – Electron density of states and band structure of crystalline solids / 61.66.Hq – Organic compounds
© EPLA, 2016
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