Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional

2004 ◽  
Vol 121 (3) ◽  
pp. 1187-1192 ◽  
Author(s):  
Jochen Heyd ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hybrid Functional ◽  
Hybrid Density Functional

scholarly journals Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8507-8514 ◽  
Author(s):  
Jinying Yu ◽  
Mingke Zhang ◽  
Zihan Zhang ◽  
Shangwei Wang ◽  
Yelong Wu
Keyword(s):  
Electronic Structure ◽  
Ternary Alloy ◽  
Phase Stability ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hybrid Functional ◽  
Hybrid Density Functional

MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations.

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional

Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

2019 ◽  
Vol 125 (16) ◽  
pp. 165703
Author(s):  
Kodchakorn Simalaotao ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa ◽  
Jiraroj T-Thienprasert ◽  
Adisak Boonchun
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Native Defects ◽  
Hybrid Density Functional

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

Sign in / Sign up

Export Citation Format

Share Document