Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

doi:10.1088/1674-1056/20/10/106201

Abstract The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a₀, elastic constants c_ij, bulk modulus B₀ and the pressure derivative of bulk modulus B₀' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V₀, the Debye temperature θ, the heat capacity C_v and the thermal expansion coefficient $\alpha$ are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.

Keywords: GaP phase transition density functional theory thermodynamic properties

Received: 12 November 2010
Revised: 13 May 2011
Accepted manuscript online:

PACS:	62.20.D-	(Elasticity)
	65.40.-b	(Thermal properties of crystalline solids)
	62.50.-p	(High-pressure effects in solids and liquids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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Liu Li(刘丽), Wei Jian-Jun(韦建军), An Xin-You(安辛友), Wang Xue-Min(王雪敏), Liu Hui-Na(刘会娜), and Wu Wei-Dong(吴卫东) Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory 2011 Chin. Phys. B 20 106201

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Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

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