The ground-state structure and physical properties of YB3 predicted from First-Principles Calculations

2020 ◽  
Author(s):  
Bin-Hua Chu ◽  
Yuan Zhao ◽  
De-Hua Wang
Keyword(s):  
Physical Properties ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure

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

Investigation of the transport, structural and mechanical properties of half-metallic REMnO3 (RE = Ce and Pr) ferromagnets

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 97641-97649 ◽  
Author(s):  
Shakeel Ahmad Khandy ◽  
Dinesh C. Gupta
Keyword(s):  
Mechanical Properties ◽  
Ground State ◽  
First Principles ◽  
Perovskite Oxides ◽  
Systematic Investigation ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure ◽  
Half Metallicity ◽  
Half Metallic

Systematic investigation of the ground state structure, elastic and transport properties, of perovskite oxides REMnO3 (RE = Ce and Pr) has been carried out by first principles calculations. The half-metallicity and ferromagnetism is well explained.

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 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.

Sign in / Sign up

Export Citation Format

Share Document