Strain‐Dependent Band Structures and Electronic Properties in Sb/Bi Lateral Heterostructures Calculated by First Principles

2021 ◽  
Author(s):  
Feng Tian ◽  
Dengkui Wang ◽  
Fengxue Tan ◽  
Xuan Fang ◽  
Weijie Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Band Structures ◽  
Strain Dependent

First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

2016 ◽  
Vol 380 (34) ◽  
pp. 2678-2684 ◽  
Author(s):  
Yong Zhang ◽  
Zhong-Xiang Xie ◽  
Xia Yu ◽  
Hai-Bin Wang ◽  
Yuan-Xiang Deng ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Mechanical Strain ◽  
First Principles Study ◽  
Zinc Blende ◽  
Strain Dependent ◽  
Insb Nanowires

Structures and Electronic Properties of Graphene with Vacancy Defects

2014 ◽  
Vol 1658 ◽  
Author(s):  
J. Sugimoto ◽  
K. Shintani
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Band Structures ◽  
Electronic Band ◽  
Vacancy Defects ◽  
Electronic Band Structures ◽  
Formation Energies

ABSTRACTThe structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.

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

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

2021 ◽  
Vol 379 ◽  
pp. 138157
Author(s):  
Muhammad Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Yaying Dou ◽  
Yizhan Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Diffusion Kinetics ◽  
Kinetics Of

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...

Mechanical and electronic properties of diamond nanowires under tensile strain from first principles

2011 ◽  
Vol 22 (40) ◽  
pp. 405705 ◽  
Author(s):  
Xue Jiang ◽  
Jijun Zhao ◽  
Xin Jiang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Tensile Strain
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