First-principles study on electronic structures and absorption bands of CaWO4crystals with interstitial oxygen atoms

2007 ◽  
Vol 204 (9) ◽  
pp. 3159-3164 ◽  
Author(s):  
Shao Ze-Xu ◽  
Zhang Qi-Ren ◽  
Liu Ting-Yu ◽  
Chen Jian-Yu
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Interstitial Oxygen ◽  
Absorption Bands ◽  
First Principles Study ◽  
Oxygen Atoms

First-principles study of PbWO4crystal with interstitial oxygen atoms

2007 ◽  
Vol 204 (3) ◽  
pp. 776-783 ◽  
Author(s):  
Chen Teng ◽  
Liu Ting-Yu ◽  
Zhang Qi-Ren ◽  
Li Fang-Fei ◽  
Yi Zhi-Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Study ◽  
Oxygen Atoms

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Surface Stoichiometry and Oxidation of NiTi

2013 ◽  
Vol 307 ◽  
pp. 387-390
Author(s):  
Jian Xin Zhu ◽  
Da Wei Jin ◽  
Jian Zhang ◽  
Hong Liang Zhao
Keyword(s):  
Shape Memory Alloy ◽  
Shape Memory ◽  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Population Analysis ◽  
Niti Shape Memory Alloy ◽  
Wave Method ◽  
Plane Wave Method ◽  
Oxygen Atoms

NiTi shape memory alloy is considered to be the most important shape memory alloys for its salient superelasticity and shape memory effect,which are displayed in martensitic transformations.In this paper, first-principles plane-wave method is utilized to systemically investigate the geometrical and electronic structures of NiTi (100) surface.Calculated the adsorption of oxygen atoms on the Ti/ NITI different location .The formation energy, Millikan population analysis results show that the Oxygen atoms easy to be adsorbed on the surface of Ti end surface,formation of TiO2.

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