Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

2016 ◽  
Vol 380 (38) ◽  
pp. 3144-3148 ◽  
Author(s):  
T. Song ◽  
Q. Ma ◽  
X.W. Sun ◽  
Z.J. Liu ◽  
Z.J. Fu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations

The stability, electronic structure, elastic and metallic properties of manganese nitrides

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
The Stability

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
Author(s):  
Lin Feng ◽  
Wenxing Zhang ◽  
Enke Liu ◽  
Wenhong Wang ◽  
Guangheng Wu
Keyword(s):  
Magnetic Properties ◽  
Phase Transformation ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

First-Principles Calculations on the Crystal/Electronic Structure and Phase Stability of H-Doped SrFeO2

2017 ◽  
Vol 121 (13) ◽  
pp. 7478-7484 ◽  
Author(s):  
Yuji Kurauchi ◽  
Hideyuki Kamisaka ◽  
Tsukasa Katayama ◽  
Akira Chikamatsu ◽  
Tetsuya Hasegawa
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations
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