Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

doi:10.1088/1674-1056/22/4/047504

Abstract The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is raised forward to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from antiferromagnetic phase to ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for magnetic sp-electron semiconductor.

Keywords: electronic structure magnetic coupling first-principles

Received: 05 June 2012
Revised: 07 September 2012
Accepted manuscript online:

PACS:	75.30.Hx	(Magnetic impurity interactions)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10975066).

Corresponding Authors: Pang Hua
E-mail: hpang@lzu.edu.cn

Cite this article:

Pang Hua (庞华), Zhang Sha (张莎), Li Fa-Shen (李发伸) Electronic structures and magnetic couplings of B-, C-, and N-doped BeO 2013 Chin. Phys. B 22 047504

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Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

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