scholarly journals First-principles study of adsorption, diffusion, and charge stability of metal adatoms on alkali halide surfaces

2008 ◽  
Vol 78 (4) ◽  
Author(s):  
M. H. Hakala ◽  
O. H. Pakarinen ◽  
A. S. Foster
Keyword(s):  
First Principles ◽  
Alkali Halide ◽  
First Principles Study ◽  
Charge Stability

First-principles study on the energetics and vibrational properties of theS2−impurity in alkali-halide crystals

2003 ◽  
Vol 68 (22) ◽  
Author(s):  
Kazume Nishidate ◽  
Mamoru Baba ◽  
Sarjono ◽  
Masayuki Hasegawa ◽  
Kiyoshi Nishikawa ◽  
...  
Keyword(s):  
First Principles ◽  
Alkali Halide ◽  
Vibrational Properties ◽  
First Principles Study ◽  
Alkali Halide Crystals

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

2013 ◽  
Vol 568-569 ◽  
pp. 202
Author(s):  
Shengli Zhang ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Huiping Tian
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study
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