Surface Stability of Wn Ultrathin Films Under O 2 and H 2O Exposure: A First-Principles Study

2021 ◽  
Author(s):  
Lokanath Patra ◽  
Govind Mallick ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Surface Stability ◽  
First Principles Study

First-principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects

2016 ◽  
Vol 57 (6) ◽  
pp. 509-521 ◽  
Author(s):  
Marco Arrigoni ◽  
Eugene A. Kotomin ◽  
Joachim Maier
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Confinement Effects ◽  
First Principles Study

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

2018 ◽  
Vol 671 ◽  
pp. 51-59 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Alloy System ◽  
Metal Alloy ◽  
Surface Stability ◽  
First Principles Study ◽  
Ternary Metal

scholarly journals First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

2012 ◽  
Vol 426 (1-3) ◽  
pp. 139-147 ◽  
Author(s):  
Bo Sun ◽  
Haifeng Liu ◽  
Haifeng Song ◽  
Guangcai Zhang ◽  
Hui Zheng ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
Chemical Activity ◽  
Surface Stability ◽  
First Principles Study ◽  
O Vacancy

A first-principles study of phase transitions in ultrathin films of BaTiO3

Pramana ◽  
2008 ◽  
Vol 70 (2) ◽  
pp. 263-270 ◽  
Author(s):  
J. Paul ◽  
T. Nishimatsu ◽  
Y. Kawazoe ◽  
U. V. Waghmare
Keyword(s):  
Phase Transitions ◽  
Ultrathin Films ◽  
First Principles ◽  
First Principles Study

Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

Strategy to enhance intrinsic ductility and surface stability of Mg-Zn-R (R = La to Sm) alloys from a first-principles study

2019 ◽  
Vol 165 ◽  
pp. 96-100
Author(s):  
Fen Yao ◽  
Lifang Zhang ◽  
Junling Meng ◽  
Xiaojuan Liu ◽  
Jian Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
First Principles Study

scholarly journals First-principles study on surface stability and interface magnetic properties of SmFe12

2020 ◽  
Vol 13 (4) ◽  
pp. 045502 ◽  
Author(s):  
Yuta Ainai ◽  
Tomoharu Shiozawa ◽  
Yasutomi Tatetsu ◽  
Yoshihiro Gohda
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Surface Stability ◽  
First Principles Study

First-principles study of charging effect on magnetism of Pd (100) ultrathin films

2012 ◽  
Vol 112 (7) ◽  
pp. 073910 ◽  
Author(s):  
Shogo Aihara ◽  
Hiroyuki Kageshima ◽  
Tomohiro Sakai ◽  
Tetsuya Sato
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
First Principles Study ◽  
Charging Effect

scholarly journals First-principles study on surface stability of tantalum carbides

2016 ◽  
Vol 644 ◽  
pp. 24-28 ◽  
Author(s):  
Wen-Li Yan ◽  
Michael Sygnatowicz ◽  
Guang-Hong Lu ◽  
Feng Liu ◽  
Dinesh K. Shetty
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
First Principles Study ◽  
Tantalum Carbides
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