The ground-state structure and physical properties of ReB3 and IrB3 predicted from first principles

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 25919-25928 ◽  
Author(s):  
Qian Yan ◽  
Yuan Xu Wang ◽  
Bing Wang ◽  
Jueming Yang ◽  
Gui Yang
Keyword(s):  
Physical Properties ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
State Structure ◽  
Ground State Phases

We predicted P6̄m2-ReB3 and Amm2-IrB3 as the ground-state phases of ReB3 and IrB3, respectively.

scholarly journals Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principles Calculations

2020 ◽  
Vol 32 (7) ◽  
pp. 2824-2835 ◽  
Author(s):  
Adrien Perrichon ◽  
Erik Jedvik Granhed ◽  
Giovanni Romanelli ◽  
Andrea Piovano ◽  
Anders Lindman ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure

scholarly journals New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3 (M = Mg and Ca)

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36241-36252
Author(s):  
Shabir Ahmad Mir ◽  
Ab Quyoom Seh ◽  
Dinesh C. Gupta
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Mechanical Stability ◽  
Ground State Structure ◽  
State Structure ◽  
Half Metallic ◽  
Computer Based

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date.

scholarly journals The geometrical structure and electronic properties of trivalent Ho3+ doped Y2O3 crystals: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28674-28679
Author(s):  
Meng Ju ◽  
Lu Pan ◽  
Chuanzhao Zhang ◽  
Yuanyuan Jin ◽  
Mingmin Zhong ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Geometrical Structure ◽  
Ground State Structure ◽  
State Structure ◽  
First Principles Study ◽  
First Time

Our study successfully identified the ground-state structure of Ho3+-doped Y2O3 crystal for the first time.

A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants

2011 ◽  
Vol 111 (15) ◽  
pp. 4303-4308 ◽  
Author(s):  
Thomas R. Cundari ◽  
Smitha S. Janardan ◽  
Olayinka Olatunji-Ojo ◽  
Brent R. Wilson
Keyword(s):  
Ground State ◽  
First Principles ◽  
Spectroscopic Constants ◽  
Ground State Structure ◽  
State Structure ◽  
First Principles Study
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