Density-Functional Theory; Electronic Structure; Optical Properties; Rocksalt CdO - Articles

Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study (Articles)

Gang Yao, Xinyou An, Hongwen Lei, Yajun Fu, Weidong Wu

Modeling and Numerical Simulation of Material Science Vol.3 No.1B，January 21, 2013

DOI: 10.4236/mnsms.2013.31B005 4,576 Downloads 8,358 Views Citations
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu₂O Heterojunction (Articles)

Mabrouk Zemzemi, Sahbi Alaya

Materials Sciences and Applications Vol.6 No.7，July 16, 2015

DOI: 10.4236/msa.2015.67068 4,459 Downloads 6,506 Views Citations
A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study (Articles)

Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.4，October 19, 2021

DOI: 10.4236/cc.2021.94012 355 Downloads 1,184 Views Citations
Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li₂Se (Articles)

Abdoulaye Goita, Feng Gao, Ifeanyi H. Nwigboji, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.10 No.8，July 9, 2019

DOI: 10.4236/jmp.2019.108060 751 Downloads 1,394 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) (Articles)

Yacouba Issa Diakite, Sibiri D. Traore, Yuriy Malozovsky, Bethuel Khamala, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84035 1,680 Downloads 3,128 Views Citations
The Effects of Oxidation States and Spin States of Chromium Interaction with Sargassum Sp.: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad Abdul Matin, Md. Aftab Ali Shaikh, Md. Anwar Hossain, Md. Alauddin, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.11 No.4，November 17, 2021

DOI: 10.4236/gsc.2021.114011 331 Downloads 1,693 Views Citations
Ab-Initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe) (Articles)

Blaise Awola Ayirizia, Yuriy Malozovsky, Lashounda Franklin, Uttam Bhandari, Diola Bagayoko

Materials Sciences and Applications Vol.11 No.7，June 30, 2020

DOI: 10.4236/msa.2020.117027 683 Downloads 1,732 Views Citations
Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations (Articles)

Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li

Computational Chemistry Vol.8 No.4，October 30, 2020

DOI: 10.4236/cc.2020.84005 489 Downloads 1,420 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 3,427 Views Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3- (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad A. Matin, Md. Abdur Rahman

Advances in Chemical Engineering and Science Vol.9 No.4，October 9, 2019

DOI: 10.4236/aces.2019.94023 713 Downloads 2,152 Views Citations
Investigation of electronic structure of Nd₂O₃: Experiment and theory (Articles)

Fareed Majeed Mohammad, Abdulhadi Mirdan Ghaleb, Sahariya Jagrati, Babu Lal Ahuja, Kailash Chandra Bhamu

Natural Science Vol.4 No.10，October 31, 2012

DOI: 10.4236/ns.2012.410106 4,083 Downloads 6,729 Views Citations
Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach (Articles)

Naranchimeg Davgiikhorol, Munkhsaikhan Gonchigsuren, Khenmedekh Lochin, Sukh Ochir, Tsogbadrakh Namsrai

Journal of Modern Physics Vol.10 No.9，August 6, 2019

DOI: 10.4236/jmp.2019.109073 814 Downloads 1,652 Views Citations
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4，April 28, 2023

DOI: 10.4236/jamp.2023.114073 144 Downloads 465 Views Citations
Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO) (Articles)

Cheick Oumar Bamba, Richard Inakpenu, Yacouba I. Diakite, Lashounda Franklin, Yuriy Malozovsky, Anthony D. Stewart, Diola Bagayoko

Journal of Modern Physics Vol.8 No.12，November 17, 2017

DOI: 10.4236/jmp.2017.812116 1,182 Downloads 2,377 Views Citations
Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr₃ Perovskite (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Md. Alamin Sarker, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.6，June 28, 2024

DOI: 10.4236/msa.2024.156010 88 Downloads 387 Views Citations
Comparison of Functionals for Metal Hexaboride Band Structure Calculations (Articles)

Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon

Modeling and Numerical Simulation of Material Science Vol.4 No.2，March 28, 2014

DOI: 10.4236/mnsms.2014.42008 5,905 Downloads 8,464 Views Citations
Simple Model of Transformation of a Crystal Structures (Articles)

B. I. Lev

Journal of Modern Physics Vol.7 No.16，December 26, 2016

DOI: 10.4236/jmp.2016.716205 1,373 Downloads 2,133 Views Citations
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis (Articles)

Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker

Journal of Applied Mathematics and Physics Vol.10 No.11，November 29, 2022

DOI: 10.4236/jamp.2022.1011225 140 Downloads 851 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2，February 14, 2019

DOI: 10.4236/jamp.2019.72022 1,788 Downloads 3,003 Views Citations
The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation (Articles)

A. Gonis

World Journal of Condensed Matter Physics Vol.4 No.3，August 29, 2014

DOI: 10.4236/wjcmp.2014.43023 2,765 Downloads 4,607 Views Citations

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