First-Principles - Articles - Scientific Research Publishing

First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration (Articles)

Yuanyuan Li, Yiming Mi, Gaili Sun

Journal of Materials Science and Chemical Engineering Vol.3 No.12，December 29, 2015

DOI: 10.4236/msce.2015.312013 4,335 Downloads 6,385 Views Citations
First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube (Articles)

Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

Computational Chemistry Vol.5 No.4，October 27, 2017

DOI: 10.4236/cc.2017.54013 1,577 Downloads 3,423 Views Citations
First Principles Calculation of Magnetic Resonance Properties of Cu_2-δX (X = Se, S, Te) (Articles)

Zhipeng Shao, Chenglong Shi

Journal of Applied Mathematics and Physics Vol.9 No.6，June 17, 2021

DOI: 10.4236/jamp.2021.96085 353 Downloads 1,146 Views Citations
Simulation of Graphene Piezoresistivity Based on Density Functional Calculations (Articles)

Mohammed Gamil, Koichi Nakamura, Ahmed M. R. Fath El-Bab, Osamu Tabata, Ahmed Abd El-Moneim

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 7, 2013

DOI: 10.4236/mnsms.2013.34016 5,076 Downloads 8,087 Views Citations
First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia (Articles)

Ibrahim D. Muhammad, Mokhtar Awang, Othman Mamat, Zilati Bt Shaari

World Journal of Nano Science and Engineering Vol.4 No.2，June 24, 2014

DOI: 10.4236/wjnse.2014.42013 5,106 Downloads 7,927 Views Citations
First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material (Articles)

Gaili Sun, Yuanyuan Li, Xinxin Zhao, Yiming Mi, Lili Wang

Journal of Materials Science and Chemical Engineering Vol.3 No.12，December 29, 2015

DOI: 10.4236/msce.2015.312012 3,818 Downloads 5,271 Views Citations
The Properties of Elasticity, Thermology, and Anisotropy in Pd-Based Alloys (Articles)

Kuankuan Chen, Meng Hu, Chunmei Li, Guannan Li, Zhiqian Chen

Journal of Materials Science and Chemical Engineering Vol.5 No.3，March 31, 2017

DOI: 10.4236/msce.2017.53002 1,502 Downloads 3,048 Views Citations
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material (Articles)

Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hammed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

World Journal of Condensed Matter Physics Vol.14 No.2，May 28, 2024

DOI: 10.4236/wjcmp.2024.142004 118 Downloads 364 Views Citations
Effect on Defect in N or F-Doped Ferromagnetic Zn_1-xCu_xO: First-Principles Study (Articles)

Byung-Sub Kang, Kwang-Pyo Chae, Haeng-Ki Lee

Materials Sciences and Applications Vol.5 No.14，December 4, 2014

DOI: 10.4236/msa.2014.514102 3,068 Downloads 3,922 Views Citations
This article belongs to the Special Issue on Magnetic Materials
First-Principles Investigation of Energetics and Electronic Structures of Ni and Sc Co-Doped MgH₂ (Articles)

Gaili Sun, Yuanyuan Li, Xinxin Zhao, Yiming Mi, Lili Wang

American Journal of Analytical Chemistry Vol.7 No.1，January 22, 2016

DOI: 10.4236/ajac.2016.71004 4,336 Downloads 5,482 Views Citations
The Structures and Properties of Y-Substituted Mg₂Ni Alloys and Their Hydrides: A First-Principles Study (Articles)

Yuanyuan Li, Gaili Sun, Yiming Mi

American Journal of Analytical Chemistry Vol.7 No.1，January 25, 2016

DOI: 10.4236/ajac.2016.71007 4,885 Downloads 6,385 Views Citations
Electronic Structures and Magnetic Properties of Co-Adsorbed Monolayer WS₂ (Articles)

Weiyun Xu

Journal of Materials Science and Chemical Engineering Vol.4 No.10，October 14, 2016

DOI: 10.4236/msce.2016.410004 1,843 Downloads 3,620 Views Citations

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