Theoretical study of electronic structure, phase transition, elastic, and thermodynamic properties of ReN

2015 ◽  
Vol 458 ◽  
pp. 124-131 ◽  
Author(s):  
Hui-Ru Lei ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Lin Zhang ◽  
Bai-Ru Yu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Theoretical Study ◽  
Structure Phase ◽  
Structure Phase Transition

Electronic structure, phase transition, and elastic properties of ScC under high pressure

2015 ◽  
Vol 67 (12) ◽  
pp. 2070-2076 ◽  
Author(s):  
Yu-Xin Zhao ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Zi-Yuan Li ◽  
Long-Qing Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure ◽  
Elastic Properties ◽  
Structure Phase ◽  
Structure Phase Transition

The electronic structure, phase transition, elastic, thermodynamic, and thermoelectric properties of FeRh: high-temperature and high-pressure study

2020 ◽  
Vol 75 (8) ◽  
pp. 789-801
Author(s):  
YanJun Hao ◽  
Lin Zhang ◽  
Jun Zhu
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Electronic Structure ◽  
High Temperature ◽  
Thermoelectric Properties ◽  
Magnetic Moment ◽  
Moderate Increase ◽  
Total Thermal Conductivity ◽  
Structure Phase ◽  
Structure Phase Transition

AbstractUsing the projector augmented wave (PAW) within the Perdew, Burke, and Ernzerhof (PBE) form of generalized gradient approximation (GGA), We present a study of the electronic structure, phase transition, elastic, thermodynamic, and thermoelectric properties of FeRh. We find that FM structure exhibits the largest Fe magnetic moment, which is in accordance with the experimental data and Fe magnetic moment for A-AFM and G-AFM phases, c-AFM, A’-AFM and Ort phases show lower Fe local magnetic moment. Our most stable structure is orthorhombic phase. This conclusion is supported by Zarkevich and Johnson, but contrary to the results of Aschauer et al., Kim et al. and Gruner et al. The obtained phase transition of Ort → c-AFM occurs at ca. 116.5 GPa and c-AFM to A’-AFM phase transition pressure is 119.0 GPa. The compressional, shear and average velocities as well as the bulk and shear moduli increase monotonically with increasing pressure. It is also found that thermal electronic contributions to specific heat are not negligible and contribution rate of electrons to the total thermal conductivity dominant at high temperature. At lower temperature, lattice thermal conductivity KL increases rapidly with the increasing pressure and KL has a moderate increase under pressure at higher temperature. Whereas, electronic thermal conductivity Ke is opposite. Most of the heat is carried by phonons with mean free paths ranging from 10 to 300 nm at 300 K.

Domain structure, phase transition and dielectric properties of ferroelastics of the NaFe(MoO4)2type

1978 ◽  
Vol 21 (1) ◽  
pp. 579-581 ◽  
Author(s):  
E. V. Sinyakov ◽  
E. F. Dudnik ◽  
T. M. Stolpakova ◽  
O. L. Orlov
Keyword(s):  
Phase Transition ◽  
Dielectric Properties ◽  
Domain Structure ◽  
Structure Phase ◽  
Structure Phase Transition

The structure, phase transition and molecular dynamics of [C(NH2)3]3[Sb2Br9]

2005 ◽  
Vol 17 (15) ◽  
pp. 2509-2528 ◽  
Author(s):  
P Szklarz ◽  
J Zaleski ◽  
R Jakubas ◽  
G Bator ◽  
W Medycki ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Structure Phase ◽  
Structure Phase Transition
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