The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study

2015 ◽  
Vol 17 (20) ◽  
pp. 13397-13402 ◽  
Author(s):  
Zhonglong Zhao ◽  
Kuo Bao ◽  
Defang Duan ◽  
Fubo Tian ◽  
Yanping Huang ◽  
...  
Keyword(s):  
Coordination Number ◽  
First Principles ◽  
Ground States ◽  
First Principles Study ◽  
Tungsten Nitrides

The study of the structure of the W–N system at 0–100 GPa reveals a simplified N coordination feature of the ground states, stemming from the enhanced W–N bonding.

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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