scholarly journals First-principles calculations of lattice dynamics in CdTiO3and CaTiO3: Phase stability and ferroelectricity

2011 ◽  
Vol 84 (10) ◽  
Author(s):  
Hiroki Moriwake ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Hiroki Taniguchi ◽  
Mitsuru Itoh ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Calculations

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.

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