First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga)

doi:10.1088/1674-1056/20/4/047102

Abstract This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnAl₂O₄, ZnGa₂O₄ and ZnCr₂O₄, using density functional theory with the plane-wave pseudopotential method. Our calculations are in good agreement with previous theoretical calculations and the available experimental data. The studies in this paper focus on the evolution of the mechanical properties of ZnAl₂O₄, ZnGa₂O₄ and ZnCr₂O₄ under hydrostatic pressure. The results show that the cubic phases of ZnAl₂O₄, ZnGa₂O₄ and ZnCr₂O₄ become unstable at about 50 GPa, 40 GPa and 25 GPa, respectively. From analysis of the band structure of the three compounds at equilibrium volume, it obtains a direct band gap of 4.35 eV for ZnAl₂O₄ and 0.89 eV for ZnCr₂O₄, while ZnGa₂O₄ has an indirect band gap of 2.73 eV.

Keywords: first-principles calculation phase transition elastic constants bandstructure

Received: 25 September 2010
Revised: 04 November 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	64.60.A-	(Specific approaches applied to studies of phase transitions)
	62.20.D-	(Elasticity)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the Open Research Fund of the State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology (Grant No. GCTKF2010017) and the National Basic Research Program of China (Grant No. 2010CB731600).

Cite this article:

Zhang Liang(张良), Ji Guang-Fu(姬广富), Zhao Feng(赵峰), and Gong Zi-Zheng(龚自正) First-principles study of the structural, mechanical and electronic properties of ZnX₂O₄ (X=Al, Cr and Ga) 2011 Chin. Phys. B 20 047102

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First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga)

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First-principles study of the structural, mechanical and electronic properties of ZnX₂O₄ (X=Al, Cr and Ga)