First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs

2012 ◽  
Vol 987 ◽  
pp. 62-70 ◽  
Author(s):  
Jincheng Du ◽  
Ram Devanathan ◽  
L. René Corrales ◽  
William J. Weber
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure Phase ◽  
Structure Phase Transition

scholarly journals The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations

2010 ◽  
Vol 59 (6) ◽  
pp. 4303
Author(s):  
Lu Zhi-Peng ◽  
Zhu Wen-Jun ◽  
Lu Tie-Cheng ◽  
Liu Shao-Jun ◽  
Cui Xin-Lin ◽  
...  
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Structure Phase ◽  
Structure Phase Transition

scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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.

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