First-principles study on the electronic structures and absorption spectra for Th4+: PbWO4 crystal

2005 ◽  
Vol 136 (9-10) ◽  
pp. 550-553
Author(s):  
Yi Zhijun ◽  
Liu Tingyu ◽  
Zhang Qiren ◽  
Sun Yuanyuan
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study

scholarly journals First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

2012 ◽  
Vol 61 (16) ◽  
pp. 167103
Author(s):  
Li Cong ◽  
Hou Qing-Yu ◽  
Zhang Zhen-Duo ◽  
Zhao Chun-Wang ◽  
Zhang Bing
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
First Principles Study

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.

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