First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

doi:10.1088/1674-1056/23/1/016801

Abstract The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C_3v and D_3h. The symmetry will deviate from exact C_3v and D_3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μ_B for Lu, Ta and Ir; 1μ_B for Hf, W, Pt and Hg; 2μ_B for Re and Au; and 3μ_B for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.

Keywords: hexagonal-AlN sheet first-principles calculations 5d atoms symmetry and symmetry-breaking

Received: 13 April 2013
Revised: 17 June 2013
Accepted manuscript online:

PACS:	68.65.-k	(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.20.Hb	(Impurity and defect levels; energy states of adsorbed species)

Fund: Project supported by Tianjin Natural Science Fund, China (Grant No. 13JCQNJC00500), the Fundamental Research Funds for the Central Universities, China (Grant No. 65012031), and Tianjin Key Technology R&D Program, China (Grant No. 11ZCKFGX01300).

Corresponding Authors: Zhou Tie-Ge
E-mail: zhoutg@nankai.edu.cn

Cite this article:

Zhang Zhao-Fu (张召富), Zhou Tie-Ge (周铁戈), Zhao Hai-Yang (赵海洋), Wei Xiang-Lei (卫湘蕾) First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure 2014 Chin. Phys. B 23 016801

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First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

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