Daniel P. Joubert

University of the Witwatersrand — South Africa

Physics and Astronomy · Physical Sciences

15h-index81.7kcitations93works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(35), Advanced Thermoelectric Materials and Devices(15), 2D Materials and Applications(14), Chalcogenide Semiconductor Thin Films(14), Advanced Physical and Chemical Molecular Interactions(12)

Publications93 total

Can the Kohn–Sham gap be larger than the fundamental gap?
Physical Chemistry Chemical Physics·2024
Ground state structural, electronic and magnetic properties of Mg-doped LaMnO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si187.svg" display="inline" id="d1e2402"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> </mml:math> perovskite: GGA+U study
Computational Condensed Matter·2023· 4 cited
Pressure-induced phase transition in magnetoresistance perovskite La<sub>0.75</sub>Ca<sub>0.25</sub>MnO<sub>3</sub>: a GGA + U study
Journal of Physics Communications·2021· 2 citedOpen Access
A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP
physica status solidi (b)·2021· 1 cited
First-principles calculations of electronic properties, surface stability and photocatalytic potentials of seleno-germanates A <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"> <mml:msub> <mml:mrow/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> GeSe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"> <mml:msub> <mml:mrow/> <mml:mn>4</mml:mn> </mml:msub> </mml:math> (A = Mg; <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si4.svg"> <mml:mi>γ</mml:mi> </mml:math> -Sr) surfaces for a promising visible light photocatalytic application
Materials Today Communications·2020· 3 cited
First principle studies on lattice thermal conductivity and thermoelectric properties of ScCu(S,Se,Te)2
Materials Today Communications·2020· 13 cited
Comprehensive first-principles study of bulk, bilayer, and monolayer α-PtO2 properties
Physica E Low-dimensional Systems and Nanostructures·2020· 11 cited
Structural stability, surface and photocatalytic properties of CdGeP2: A DFT study
Computational Materials Science·2020· 3 cited
A density functional theory study of the thermoelectric properties of K3AuO
Computational Condensed Matter·2020· 9 cited
Mechanical, thermal and thermoelectric properties of MX2 (M = Zr, Hf; X = S, Se)
Materials Today Communications·2020· 16 cited
Pressure effect on structural stability and optical absorption of triclinic NbS3 from DFT and many-body perturbation calculations
The European Physical Journal B·2020· 15 cited
Theoretical investigation of the thermoelectric properties of ACuO2(A = K, Rb and Cs)
The European Physical Journal B·2020· 12 cited
Investigation of structural, mechanical, dynamic, electronic and optical properties of seleno-germanates A <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"> <mml:msub> <mml:mrow/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> GeSe <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"> <mml:msub> <mml:mrow/> <mml:mn>4</mml:mn> </mml:msub> </mml:math> (A = Mg, Ca and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si52.svg"> <mml:mi>γ</mml:mi> </mml:math> -Sr) from first principles
Materials Today Communications·2019· 7 cited
Structural stability, electronic, optical and lattice thermal conductivity properties of bulk and monolayer PtS_2
Materials Today Communications·2019· 12 cited
Lattice dynamics and thermoelectric properties of YCuSe2
Materials Today Communications·2019· 9 cited
Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation
The European Physical Journal B·2019· 14 cited
First-principles study of structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic CH3NH3SnI3 under pressure
The European Physical Journal B·2019· 8 cited
First principles prediction of the solar cell efficiency of chalcopyrite materials AgMX2 (M=In, Al; X=S, Se, Te)
Computational Condensed Matter·2019· 6 citedOpen Access
First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)
The European Physical Journal B·2019· 16 cited
A density functional theory analysis of the mechanical and dynamic stability and thermodynamic properties of pyrite-type ZnSe2 and ZnTe2
Computational Condensed Matter·2019· 2 cited
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Frequent Co-authors

G.M. Dongho-Nguimdo(6), Mahmud Abdulsalam(5), Elkana Rugut(5), George Amolo(4), Mahlaga Molepo(4), Mohammed S. H. Suleiman(4), Ibrahim Omer Abdallah Ali(3), Mirriam Chepkoech(3), Glenn Jones(3), A.A. Musari(3), G.A. Adebayo(3), Mahmoud A. Mahmoud(2), Hamza Adam Haroun Mohammed(2), Abdu Barde(2), Georg Kresse(1), K.K. Korir(1), N.W. Makau(1), G. P. Srivastava(1), Bonaventure Dusabe(1), George S. Manyali(1)