Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

2018 ◽  
Vol 20 (7) ◽  
pp. 5084-5102 ◽  
Author(s):  
Atahar Parveen ◽  
E. Narsimha Rao ◽  
B. Adivaiah ◽  
P. Anees ◽  
G. Vaitheeswaran
Keyword(s):  
Hydrostatic Pressure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Zintl Phases ◽  
First Principles Study ◽  
The Impact

An ab initio study on the impact of hydrostatic pressure and strain on the electronic properties of an unexplored class of ternary Zintl phases KZnX (X = P, As, Sb) is reported.

O deficient LaAlO3/SrTiO3(110) and (001) superlattices under hydrostatic pressure: a comparative first principles study

2017 ◽  
Vol 5 (13) ◽  
pp. 3336-3342
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Hydrostatic Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrostatic Compression ◽  
First Principles Study

We compare the electronic properties of O deficient LaAlO3/SrTiO3 superlattices oriented along the (001) and (110) directions, taking into account the effect of hydrostatic compression and tension.

scholarly journals Compressive behavior and electronic properties of ammonia ice: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26579-26587
Author(s):  
Xueke Yu ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrostatic Compression ◽  
Compressive Behavior ◽  
First Principles Study

We performed systematic ab initio calculations to explore the structures and electronic properties of ammonia ice by hydrostatic compression.

Intrinsic point defects in buckled and puckered arsenene: a first-principles study

2017 ◽  
Vol 19 (15) ◽  
pp. 9862-9871 ◽  
Author(s):  
K. Iordanidou ◽  
J. Kioseoglou ◽  
V. V. Afanas’ev ◽  
A. Stesmans ◽  
M. Houssa
Keyword(s):  
Electronic Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Point Defects ◽  
First Principles Study ◽  
The Impact

Using first-principles calculations, we study the impact of various point defects on the structural, energetic, and electronic properties of arsenene.

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...

Sign in / Sign up

Export Citation Format

Share Document