Structural, elastic and thermo-electronic properties of paramagnetic perovskite PbTaO3

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 48009-48015 ◽  
Author(s):  
Shakeel Ahmad Khandy ◽  
Dinesh C. Gupta
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Functional Theory ◽  
Self Consistent ◽  
First Time

Self-consistent ab initio calculations with highly precise spin-polarised, density functional theory (DFT) have been performed for the first time, to study the structural stability, mechanical and magneto-electronic properties of cubic perovskite PbTaO3.

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

scholarly journals <i>Ab-Initio</i> Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

2020 ◽  
Vol 11 (07) ◽  
pp. 401-414
Author(s):  
Blaise Awola Ayirizia ◽  
Yuriy Malozovsky ◽  
Lashounda Franklin ◽  
Uttam Bhandari ◽  
Diola Bagayoko
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Rock Salt ◽  
Density Functional ◽  
Functional Theory ◽  
Self Consistent

scholarly journals The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te)

2015 ◽  
Vol 17 (29) ◽  
pp. 19039-19044 ◽  
Author(s):  
Zeyuan Ni ◽  
Emi Minamitani ◽  
Yasunobu Ando ◽  
Satoshi Watanabe
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Free Standing ◽  
Functional Theory ◽  
The Stability ◽  
First Time

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated.

Sign in / Sign up

Export Citation Format

Share Document