scholarly journals First-principles study on the vacancy ordered structures, mechanical properties and electronic properties of ternary Hf-C-N system

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
Keyword(s):  
Mechanical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Ordered Structures ◽  
First Principles Study

Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study

2016 ◽  
Vol 18 (38) ◽  
pp. 26736-26742 ◽  
Author(s):  
Hao Sun ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Mechanical Properties ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

Two new graphene allotropes, penta-graphene and phagraphene, have been proposed recently with unique electronic properties,e.g.quasi-direct band gap, direction-dependent Dirac cones and tunable Fermi velocities.

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

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

2021 ◽  
Vol 26 ◽  
pp. e00539
Author(s):  
Jonah Nagura ◽  
Timothy M. Ashani ◽  
Paul O. Adebambo ◽  
F. Ayedun ◽  
Gboyega A. Adebayo
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Study
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