Electronic structure and magnetic properties of the Mg-rich intermetallic NdNiMg5 by hybrid density functional theory

2020 ◽  
Vol 127 ◽  
pp. 106969
Author(s):  
Shahid Mehmood ◽  
Zahid Ali ◽  
Muhammad Sadiq ◽  
Imad Khan ◽  
Iftikhar Ahmad
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional

Exploring the role of vacancy defects in the optical properties of LiMgPO4

2020 ◽  
Vol 22 (28) ◽  
pp. 16244-16257 ◽  
Author(s):  
Pampa Modak ◽  
Brindaban Modak
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Structure Calculation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Hybrid Density Functional

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

scholarly journals Electronic structure of two-dimensional In and Bi metal on BN nanosheets

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9342-9347 ◽  
Author(s):  
Maolin Bo ◽  
Jibiao Li ◽  
Chuang Yao ◽  
Zhongkai Huang ◽  
Lei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Two Dimensional ◽  
Functional Theory ◽  
Hybrid Density Functional

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT).

Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5817-5825 ◽  
Author(s):  
Weiyan Guo ◽  
Yating Guo ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Water Splitting ◽  
Density Functional ◽  
Visible Region ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Metal Doping ◽  
Functional Theory ◽  
Hybrid Density Functional

Se-doped and I-doped β-Ga2O3 are theoretically found to be promising photocatalysts for water splitting in the visible region.

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