scholarly journals The division of iron's core and valence states under high pressures via first-principles calculation

2006 ◽  
Vol 55 (12) ◽  
pp. 6589
Author(s):  
Sun Bo ◽  
Liu Shao-Jun ◽  
Zhu Wen-Jun
Keyword(s):  
First Principles ◽  
High Pressures ◽  
First Principles Calculation ◽  
Valence States

scholarly journals Correction: Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation

2021 ◽  
Vol 2 (8) ◽  
pp. 2759-2759
Author(s):  
Atsushi Suzuki ◽  
Takeo Oku
Keyword(s):  
First Principles ◽  
Mixed Valence ◽  
First Principles Calculation ◽  
Valence States

Correction for ‘Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation’ by Atsushi Suzuki et al., Mater. Adv., 2021, DOI: 10.1039/D0MA00994F.

First-Principles Calculation of Lattice Dynamics of bcc and hcp Iron Under High Pressures

2002 ◽  
Vol 22 (2) ◽  
pp. 451-454 ◽  
Author(s):  
N. Suzuki ◽  
T. Souraku ◽  
I. Hamada ◽  
T. Takezawa
Keyword(s):  
First Principles ◽  
Lattice Dynamics ◽  
High Pressures ◽  
First Principles Calculation

scholarly journals Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation

2021 ◽  
Vol 2 (8) ◽  
pp. 2609-2616
Author(s):  
Atsushi Suzuki ◽  
Takeo Oku
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Mixed Valence ◽  
First Principles Calculation ◽  
Valence States

Effects of mixed-valence states of europium (Eu)-incorporated CH(NH2)2PbI3 (FAPbI3) and CH3NH3PbI3 (MAPbI3) perovskite crystals on electronic structures were investigated by first-principles calculation.

Influence of Stress on Thermoelectric Properties of Antimony Telluride

2003 ◽  
Vol 793 ◽  
Author(s):  
Gerald D. Mahan ◽  
Gun Sang Jeon ◽  
T. Thonhauser
Keyword(s):  
Hydrostatic Pressure ◽  
Power Factor ◽  
First Principles ◽  
High Pressures ◽  
Uniaxial Stress ◽  
Antisite Defect ◽  
First Principles Calculation ◽  
Antimony Telluride ◽  
Stress Dependent ◽  
Induced Defects

ABSTRACTWe present first-principles calculation for the behavior of antimony telluride under stress. We focus on the calculation of transport properties for pure Sb2Te3 and the investigation of stress-induced defects. Our transport calculations were done within first-principles using the linearized-augmented plane-wave method, where we first calculated the transport distribution for several stress conditions. Next, using these stress dependent transport distributions, we derived the stress dependence of the electrical conductivity, the Seebeck coefficient, and the power factor. Our calculations for the stress-induced defects were done utilizing a pseu-dopotential method and confining ourselves to the antisite defect. In all cases, our results are in good agreement with experimentally obtained data. Furthermore, we found that hydrostatic pressure does not improve the power factor, while, on the other hand, a large increase under uniaxial stress can be observed. Also, both hydrostatic pressure and uniaxial stress are found to lower the formation energies of the antisite defects, suggesting a structural transition at high pressures.

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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