Pressure-induced structural phase transition and electronic properties of actinide nitrides: Ab initio calculations

2010 ◽  
Vol 405 (15) ◽  
pp. 3106-3112 ◽  
Author(s):  
A. Singh ◽  
V. Srivastava ◽  
M. Aynyas ◽  
S.P. Sanyal
Keyword(s):  
Phase Transition ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Structural Phase

Pressure induced structural phase transition in rare earth sesquioxide Tm2O3: Experiment and ab initio calculations

2018 ◽  
Vol 124 (15) ◽  
pp. 155901 ◽  
Author(s):  
K. A. Irshad ◽  
P. Anees ◽  
Shradhanjali Sahoo ◽  
N. R. Sanjay Kumar ◽  
Velaga Srihari ◽  
...  
Keyword(s):  
Phase Transition ◽  
Rare Earth ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Phase Transition ◽  
Structural Phase

Structural phase transition and 5f-electrons localization of PuSe explored by ab initio calculations

2010 ◽  
Vol 183 (4) ◽  
pp. 895-900
Author(s):  
Shouxin Cui ◽  
Wenxia Feng ◽  
Haiquan Hu ◽  
Zizheng Gong ◽  
Hong Liu
Keyword(s):  
Phase Transition ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
5F Electrons

Pressure-Induced Structural Phase Transition in RESb Compounds: ab initio Calculations

2011 ◽  
Author(s):  
A. K. Sahu ◽  
A. Singh ◽  
Prafulla K. Jha ◽  
Sankar P. Sanyal ◽  
Alka B. Garg ◽  
...  
Keyword(s):  
Phase Transition ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Phase Transition ◽  
Structural Phase

Pressure Induced Structural Phase Transition in Actinide Monophospides: Ab Initio Calculations

2011 ◽  
Author(s):  
Chandrabhan Makode ◽  
Sankar P. Sanyal ◽  
Alka B. Garg ◽  
R. Mittal ◽  
R. Mukhopadhyay
Keyword(s):  
Phase Transition ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Phase Transition ◽  
Structural Phase

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

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