First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method

2014 ◽  
Vol 119 (1) ◽  
pp. 556-562 ◽  
Author(s):  
Taedaehyeong Eom ◽  
Hyung-Kyu Lim ◽  
William A. Goddard ◽  
Hyungjun Kim
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Functional Method ◽  
Hybrid Functional ◽  
First Principles Study

A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface

2021 ◽  
Vol 125 (7) ◽  
pp. 4310-4321
Author(s):  
Huong T. T. Ta ◽  
A. Kiet Tieu ◽  
Hongtao Zhu ◽  
Haibo Yu ◽  
Nam V. Tran
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Oxide Surface ◽  
First Principles Study

scholarly journals Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi2O6: A First-Principles Study

2019 ◽  
Vol 9 (7) ◽  
pp. 1267 ◽  
Author(s):  
Lin Liu ◽  
Dianhui Wang ◽  
Yan Zhong ◽  
Chaohao Hu
Keyword(s):  
First Principles ◽  
Mechanical Stability ◽  
Separation Efficiency ◽  
Elastic Anisotropy ◽  
Functional Method ◽  
Optical Parameters ◽  
Hybrid Functional ◽  
Light Region ◽  
Dynamical Properties ◽  
High Separation

Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi2O6 are studied using a first-principles method. The band gap of MgBi2O6 calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well with the experimental value. The calculations on elastic constants show that MgBi2O6 exhibits mechanical stability and strong elastic anisotropy. The detailed analysis of calculated optical parameters and effective masses clearly indicate that MgBi2O6 has strong optical response in the visible light region and high separation efficiency of photoinduced electrons and holes.

scholarly journals Structure and electronic properties of iron oxide clusters: A first-principles study

2009 ◽  
Vol 80 (8) ◽  
Author(s):  
Sinhué López ◽  
A. H. Romero ◽  
J. Mejía-López ◽  
J. Mazo-Zuluaga ◽  
J. Restrepo
Keyword(s):  
Iron Oxide ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of the electronic and magnetic properties of the spin-ladder iron oxide Sr3Fe2O5

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 10126-10131
Author(s):  
Xianfeng Hao ◽  
Yuanhui Xu ◽  
Shanshan Liu ◽  
Jing Wang ◽  
Faming Gao
Keyword(s):  
Magnetic Properties ◽  
Iron Oxide ◽  
High Spin ◽  
First Principles ◽  
Spin Ladder ◽  
The Novel ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Square Planar

The electronic and magnetic properties in the novel spin-ladder iron oxide Sr3Fe2O5, containing the unusual square-planar coordination around high-spin Fe2+ cations, are investigated via first principles calculations.

A hybrid functional first-principles study on the band structure of non-strained Ge 1− x Sn x alloys

2017 ◽  
Vol 26 (12) ◽  
pp. 127402
Author(s):  
Xiaohuai Wang ◽  
Chengzhao Chen ◽  
Shengqi Feng ◽  
Xinyuan Wei ◽  
Yun Li
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Hybrid Functional ◽  
First Principles Study
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