Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory |
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| Authors: | Liu Li Wei Jian-Jun An Xin-You Wang Xue-Min Liu Hui-Na and Wu Wei-Dong |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Reseach Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China |
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| 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 cij, 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 Cv and the thermal expansion coefficient α are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K. |
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| Keywords: | GaP phase transition density functional theory thermodynamic properties |
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