Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti

2009 ◽  
Vol 80 (10) ◽  
Author(s):  
Zhi-Gang Mei ◽  
Shun-Li Shang ◽  
Yi Wang ◽  
Zi-Kui Liu
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Temperature Phase ◽  
Density Functional Study ◽  
Temperature Phase Diagram

Density functional study of the phase diagram and thermodynamic properties of Zr

2011 ◽  
Vol 50 (3) ◽  
pp. 835-840 ◽  
Author(s):  
Cui-E. Hu ◽  
Zhao-Yi Zeng ◽  
Lin Zhang ◽  
Xiang-Rong Chen ◽  
Ling-Cang Cai
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods

2016 ◽  
Vol 18 (44) ◽  
pp. 30686-30695 ◽  
Author(s):  
Pablo Rivero ◽  
Claudio Cazorla
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Temperature Phase ◽  
Zero Temperature ◽  
Functional Theory ◽  
Temperature Phase Diagram ◽  
Content Of Oxygen

By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and magnetic changes as its content of oxygen is decreased.

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