scholarly journals First principles study on 2H–1T′ transition in MoS2 with copper

2018 ◽  
Vol 20 (42) ◽  
pp. 26986-26994 ◽  
Author(s):  
H. H. Huang ◽  
Xiaofeng Fan ◽  
David J. Singh ◽  
W. T. Zheng
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
P Adsorption ◽  
First Principles Study ◽  
Induce Phase ◽  
Induce Phase Transition

Adsorption of Cu can induce phase transition of MoS2 from 2H to metallic 1T′.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

First-principles study of phase transition and structural properties of AlAs

2009 ◽  
Vol 117 (2-3) ◽  
pp. 373-376 ◽  
Author(s):  
Hai-Yan Wang ◽  
Xu-Sheng Li ◽  
Chang-Yun Li ◽  
Kuang-Fei Wang
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
First Principles ◽  
First Principles Study

First principles study on elastic properties and phase transition of NpN

2010 ◽  
Vol 401 (1-3) ◽  
pp. 113-117 ◽  
Author(s):  
Hiroki Shibata ◽  
Tomohito Tsuru ◽  
Masaru Hirata ◽  
Yoshiyuki Kaji
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

2012 ◽  
Vol 541 ◽  
pp. 250-255 ◽  
Author(s):  
Liang Wu ◽  
Tingjun Hou ◽  
Yi Wang ◽  
Yanfei Zhao ◽  
Zhenyu Guo ◽  
...  
Keyword(s):  
Phase Transition ◽  
Zinc Oxide ◽  
Transition Metal ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Study ◽  
Metal Doped
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