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3 articles related to "First Principles Investigation"

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Articles

Original Research

Published on 16 Feb 2021

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

in Optics and Photonics

Yumei Gao
Kaixiang Shen
Ping Liu
Liming Liu
Feng Chi
Xianhua Hou
Wenxin Yang

Frontiers in Physics

doi 10.3389/fphy.2020.616066

5,067 views
18 citations

Original Research

Published on 07 Feb 2019

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

in Chemical Physics and Physical Chemistry

Won June Kim
Myung Hoon Han
Sébastien Lebègue
Eok Kyun Lee
Hyungjun Kim

Frontiers in Chemistry

doi 10.3389/fchem.2019.00047

8,210 views
12 citations

Original Research

Published on 20 Jan 2022

Exploring the Compositional Space of High-Entropy Alloys for Cost-Effective High-Temperature Applications

in Computational Materials Science

Okan K. Orhan
Mewael Isiet
Lucas Caparini
Mauricio Ponga

Frontiers in Materials

doi 10.3389/fmats.2021.816610

6,099 views
15 citations