First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)

doi:10.1088/1674-1056/26/9/093107

中国物理B ›› 2017, Vol. 26 ›› Issue (9): 93107-093107.doi: 10.1088/1674-1056/26/9/093107

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)

Raheleh Pilevar Shahri, Arsalan Akhtar

Department of Physics, Payame Noor University, Tehran, Iran

收稿日期:2017-01-22 修回日期:2017-06-04 出版日期:2017-09-05 发布日期:2017-09-05
通讯作者: Raheleh Pilevar Shahri E-mail:ra_pilevar@yahoo.com

First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)

Raheleh Pilevar Shahri, Arsalan Akhtar

Department of Physics, Payame Noor University, Tehran, Iran

Received:2017-01-22 Revised:2017-06-04 Online:2017-09-05 Published:2017-09-05
Contact: Raheleh Pilevar Shahri E-mail:ra_pilevar@yahoo.com

摘要/Abstract

摘要： In the present work, vibrational and thermodynamic properties of XBi (X=B, Al, Ga, In) compounds are compared and investigated. The calculation is carried out using density functional theory (DFT) within the generalized gradient approximation (GGA) in a plane wave basis, with ultrasoft pseudopotentials. The lattice dynamical properties are calculated using density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO (QE) code. Thermodynamic properties involving phonon density of states (DOS) and specific heat at constant volume are investigated using quasi-harmonic approximation (QHA) package within QE. The phonon dispersion diagrams for InBi, GaBi, BBi, and AlBi indicate that there is no imaginary phonon frequency in the entire Brillouin zone, which proves the dynamical stability of these materials. BBi has the highest thermal conductivity and InBi has the lowest thermal conductivity. AlBi has the largest and GaBi has the smallest reststrahlen band which somehow suggests the polar property of XBi materials. The phonon gaps for InBi, GaBi, BBi and AlBi are about 160 cm^-1, 150 cm^-1, 300 cm^-1, and 150 cm^-1, respectively. For all compounds, the three acoustic modes near the gamma point have a linear behavior. C_V is a function of T³ at low temperatures while for higher temperatures it asymptotically tends to a constant as expected.

关键词: phonon dispersion, reststrahlen band, acoustic modes, optical modes specific heat

Abstract: In the present work, vibrational and thermodynamic properties of XBi (X=B, Al, Ga, In) compounds are compared and investigated. The calculation is carried out using density functional theory (DFT) within the generalized gradient approximation (GGA) in a plane wave basis, with ultrasoft pseudopotentials. The lattice dynamical properties are calculated using density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO (QE) code. Thermodynamic properties involving phonon density of states (DOS) and specific heat at constant volume are investigated using quasi-harmonic approximation (QHA) package within QE. The phonon dispersion diagrams for InBi, GaBi, BBi, and AlBi indicate that there is no imaginary phonon frequency in the entire Brillouin zone, which proves the dynamical stability of these materials. BBi has the highest thermal conductivity and InBi has the lowest thermal conductivity. AlBi has the largest and GaBi has the smallest reststrahlen band which somehow suggests the polar property of XBi materials. The phonon gaps for InBi, GaBi, BBi and AlBi are about 160 cm^-1, 150 cm^-1, 300 cm^-1, and 150 cm^-1, respectively. For all compounds, the three acoustic modes near the gamma point have a linear behavior. C_V is a function of T³ at low temperatures while for higher temperatures it asymptotically tends to a constant as expected.

Key words: phonon dispersion, reststrahlen band, acoustic modes, optical modes specific heat

中图分类号: (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

31.15.es

63.20.dk (First-principles theory) 65.40.Ba (Heat capacity) 65.40.gd (Entropy)

Raheleh Pilevar Shahri,Arsalan Akhtar. First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)[J]. 中国物理B, 2017, 26(9): 93107-093107.

Raheleh Pilevar Shahri, Arsalan Akhtar. First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)[J]. Chin. Phys. B, 2017, 26(9): 93107-093107.

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First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)

First principles study and comparison of vibrational and thermodynamic properties of XBi (X= In, Ga, B, Al)

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