Hexaborides; Density Functional Theory; Band Structure; Spin Polarization; Superconductivity - Articles

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 8,465 Views Citations
Metal Hexaborides with Sc, Ti or Mn (Articles)

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

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 15, 2013

DOI: 10.4236/mnsms.2013.34023 4,837 Downloads 7,987 Views Citations
Ab-Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi₂) (Articles)

Shaibu Onuche Mathias, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.14，December 20, 2018

DOI: 10.4236/jmp.2018.914158 693 Downloads 1,566 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
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
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure (Articles)

Uttam Bhandari, Cheick Oumar Bamba, Yuriy Malozovsky, La Shounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.9，August 8, 2018

DOI: 10.4236/jmp.2018.99111 1,326 Downloads 2,772 Views Citations
The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys (Articles)

Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus

Journal of Modern Physics Vol.5 No.15，September 30, 2014

DOI: 10.4236/jmp.2014.515155 4,362 Downloads 5,233 Views Citations
Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN) (Articles)

Y. Malozovsky, C. Bamba, A. Stewart, L. Franklin, D. Bagayoko

Journal of Modern Physics Vol.11 No.6，June 18, 2020

DOI: 10.4236/jmp.2020.116057 657 Downloads 2,152 Views Citations
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 8,359 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
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9，September 29, 2016

DOI: 10.4236/msa.2016.79047 1,784 Downloads 4,051 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice (Articles)

Diola Bagayoko

Journal of Modern Physics Vol.7 No.9，May 26, 2016

DOI: 10.4236/jmp.2016.79083 2,325 Downloads 4,531 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research
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 3,129 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

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

DOI: 10.4236/jmp.2017.84037 1,647 Downloads 2,699 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb) (Articles)

Yacouba Issa Diakite, Yuriy Malozovsky, Cheick Oumar Bamba, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.13 No.4，April 19, 2022

DOI: 10.4236/jmp.2022.134029 256 Downloads 1,023 Views Citations
This article belongs to the Special Issue on Semiconductor Physics
Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Sayedul Hasan, Shariful Islam, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.9，September 11, 2024

DOI: 10.4236/msa.2024.159021 82 Downloads 516 Views Citations
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4，September 22, 2020

DOI: 10.4236/aces.2020.104024 693 Downloads 2,265 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
Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory (Articles)

J. A. Owolabi, M. Y. Onimisi, S. G. Abdu, G. O. Olowomofe

Computational Chemistry Vol.4 No.3，July 5, 2016

DOI: 10.4236/cc.2016.43007 3,340 Downloads 7,311 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1，October 29, 2013

DOI: 10.4236/cc.2013.11001 6,130 Downloads 16,378 Views Citations

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