First-principles studies of polar perovskite KTaO3 surfaces: structural reconstruction, charge compensation, and stability diagram

2018 ◽  
Vol 20 (27) ◽  
pp. 18515-18527 ◽  
Author(s):  
Yaqin Wang ◽  
Jianli Cheng ◽  
Maziar Behtash ◽  
Wu Tang ◽  
Jian Luo ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Charge Compensation ◽  
Stability Diagram ◽  
First Principles Calculations ◽  
Surface Phase ◽  
Phase Stability Diagram

First-principles calculations predict a surface phase stability diagram for the polar perovskite KTaO3.

Phase stability diagram program for personal computers

Calphad ◽  
1988 ◽  
Vol 12 (2) ◽  
pp. 185-190 ◽  
Author(s):  
W.C. Russell ◽  
N. Shah ◽  
H. Alan Fine
Keyword(s):  
Phase Stability ◽  
Stability Diagram ◽  
Personal Computers ◽  
Phase Stability Diagram

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Sign in / Sign up

Export Citation Format

Share Document