Phase stability of the monolayer Si1-xGex with Dirac cone

Nanoscale ◽  
2021 ◽  
Author(s):  
Xiaoyang Ma ◽  
Tong Yang ◽  
Dechun Li ◽  
Y. P. Feng
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phase Stability ◽  
Cluster Expansion ◽  
First Principles ◽  
Temperature Phase ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Temperature Phase Diagram

Phase stability and electronic properties of two-dimensional Si1-xGex alloys are investigated via the first-principles method in combination with the cluster expansion and Monte Carlo simulations. The calculated composition-temperature phase diagram...

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.

scholarly journals Anion order in perovskite oxynitrides AMO2N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24410-24418
Author(s):  
Xi Xu ◽  
Hong Jiang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
First Principles ◽  
Expansion Method ◽  
First Principles Calculations ◽  
Cluster Expansion Method

Anion order in perovskite oxynitrides is investigated by a combination of first-principles calculations, cluster expansion method and Monte Carlo simulations.

Monte Carlo Simulations of Phase Transformations in Fe-Cr Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
L. Reinhard ◽  
P. E. A. Turchi
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phase Transformations ◽  
Phase Stability ◽  
First Principles ◽  
Diffuse Scattering ◽  
Scattering Data ◽  
Stability Properties ◽  
Energy Parameters ◽  
Random State

ABSTRACTPhase stability properties of bcc based Fe-Cr alloys are examined in the framework of the first-principles KKR-CPA-GPM formalism and Monte Carlo simulations. For Fe-rich alloys, ordered configurations are found stable with respect to the random state of the alloy, but unstable with respect to the pure Fe and Cr metals. The results are compared with the ones obtained by using energy parameters extracted from experimental diffuse scattering data.

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