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RESEARCH PAPER · Journal of Alloys and Compounds · 2018

Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): A DFT calculation

P. Barua, M. M. Hossain, M. A. Ali, Md. Mohi Uddin, Saleh Hasan Naqib, A.K.M.A. Islam

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Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): A DFT calculationOriginalPhysical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study55Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation92Structural, electronic, elastic and mechanical properties of NbC-based compounds: First-principles calculations18Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study40The structural, electronic, elastic and thermodynamic properties of V2AX (A = B, Al, Ga, In and TI; X = C and N): A DFT calculation9Recently synthesized (Ti 1−x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations95Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal72Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal185Mechanical and electronic properties of Ti-7333 alloy under tension: First-principles calculations0Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation2Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (Ba M 2 P 2 ; M = Ni, Rh): DFT based insights46Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study12Newly Synthesized Ta‐Based MAX Phase (Ta1−xHfx)4AlC3 and (Ta1−xHfx)4Al0.5Sn0.5C3 (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties17The structural, mechanical and electronic properties of NbXSi (X=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds from first-principles calculations20Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase138DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)93Mechanical, optical and high-temperature magnetic properties of Sn-substituted Mg–Zn ferrites3Influence of Se doping on recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method35Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V 2 P 2 sheet4Ferromagnetic TM 2 BC (TM = Cr, Mn) monolayers for spintronic devices with high Curie temperature41NaInX2 (X = S, Se) layered materials for energy harvesting applications: first-principles insights into optoelectronic and thermoelectric properties23Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights153A DFT based first-principles investigation of optoelectronic and structural properties of Bi 2 Te 2 Se22Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights from ab-initio calculations2Synthesis and characterization of polycrystalline Mo2BC ceramic11Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach86Growth, Structure, Electrical Transport and Thermal Stability of New Allotropic MoC4 Crystals4Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications43Metallic boro-carbides of A 2 BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications21Perovskite-structure TlBO 3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme21Structural, Electronic and Mechanical Properties of Mo2gec Under Strain Engineering5First-principles insights into mechanical, optoelectronic, and thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, and Te)44AbstAb-initio insights into the elastic, bonding, phonon, optoelectronic and thermophysical properties of SnTaS243TMB2C (TM = Ti, V): 2D transition metal borocarbide monolayer with intriguing electronic, magnetic and electrochemical properties16DFT insights into Nb-based 211 MAX phase carbides: Nb 2 AC (A = Ga, Ge, Tl, Zn, P, In, and Cd)33Pressure-dependent semiconductor–metal transition and elastic, electronic, optical, and thermophysical properties of orthorhombic SnS binary chalcogenide22Phase Transitions, Mechanical and Dynamic Stability, and Electronic Properties of SnO Polymorphs under High Pressure1Trends in mechanical, anisotropic, electronic, and thermal properties of MAX phases: a DFT study on M2SX phases11First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M = V, Nb and Ta)23DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study9A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method21The new solid solution of double transition metal MXenes: Atomistic modeling of two-dimensional YScX (X= C and N)22Electronic properties, optical transparency and transport properties of the p-type transparent conductive oxide family Sn 2− x Pb x Nb 2 O 7 ( x = 0, 0.5, 1.0, 1.5, and 2.0): a density functional theory study2Role of Inter-site Hubbard Interactions in MnS Monolayer: DFT+U+V Investigation7Photovoltaic infrared-photodetector based on perovskite Fe-BaTiO3 with further investigations for X-BTO (X = V, Cr, Mn, and Fe): A DFT study3Prediction of new 212 M2AB2 borides as a promising candidate for future engineering: DFT calculations18Robust half metallic properties in two-dimensional transition metal borocarbides: TMBC (TM = 3d transition metals)5DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material21Electronic, Transport, and Optical Properties of Potential Transparent Conductive Material Rb2Pb2O30Tuning the physical attributes of A-site double perovskites SrMInSbO6 (M = Hf, Ca) for optoelectronics10Thermal decomposition behavior of Hf6Ta2O17 powders: Experiment and ab initio molecular dynamics simulation2Investigation of optical and thermodynamic characteristics of double transition metal YMX (M = Ti and Zr; X = C and N) MXenes7Tuning of the structural, elastic, electronic, optical, and thermodynamic properties of TlCrX 2 (X = S, Se) for optoelectronic and electronic devices4The yttrium-based MAX phases of double transition metals YMAlX and (Y2/3M1/3)2AlX (M = Sc, Ti, Zr; X = C and N): An ab initio study9Comparing the optical and thermodynamic properties of 2D YLaX (X= C, N) MXenes to YLaB MBene: Ab-initio study2LAX phases: A family of novel stable layered materials, informatics‐based discovery9First-principles investigation of structural, elastic, anisotropic, dynamic, electronic, thermo-physical, and optical properties of two-dimensional trigonal M2N (M = V, Nb, Ta) compounds for advanced technological applications13Structural, elastic, optic, electronic, phonon, thermodynamic, and hydrogen storage properties of bialkali alanates M2LiAlH6 (M = Na, K)50DFT investigations of MAX phase-like M8P6C (M = V, Ti, Hf, Zr) carbides for high temperature applications8Investigation of structural, electronic, mechanical, and optical properties of Nd-based oxide-perovskites NdXO 3 (X = Ge, Zr, Sc): A DFT study3Comparative Insights Into the Structural, Electronic, Elastic, Vibrational, and Optical Properties of Rare‐Earth Palladium Borides RBPd 3 (R = Lu, Yb)3p-Type Conductivity Mechanism and Element Doping Modification in Wurtzite GaN from First-Principles Calculations29The Raman spectra and optical properties of ternary layered boride Ti3AlB4, Zr3AlB4, Hf3AlB4: An ab initio study2First-principles investigation of 6H-SiC dominated by strong covalent bonding: electronic structure, mechanical properties and optical properties1First-principles study on the electronic, transport, optical and mechanical properties of cubic boron phosphide0Exploring the Multifunctional Properties of MC 2 B 2 (M = Lu, La) Structures Using Density Functional Theory0Electronic, transport and optical properties of a p-type transparent conductive oxides family A2B2O7 (A=Sn, Pb, B= Nb, Ta): A density functional theory study2Theoretical investigations on structural, electronic, mechanical, optical, dynamic, thermal, and hydrogen storage properties of MGaH4 (M = Li, Na, K, Rb, Cs)11Prediction and stability of Y₂AB (A = Ga, In) MAX phase borides via DFT study1First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn22ZrB2: A systematic study of the effect of the high pressure on the structural, electronic, mechanical, vibrational, and optical properties0Crystal-structure-dependent physical characterization of XC (X=Nb, Mo) transition metal carbides: A comprehensive comparative analysis based on first-principles DFT study0A review of transition metal-based double perovskite oxides for photovoltaic applications0Regulation of Intrinsic Defects on the Electronic Structure and Optical Properties of Sn 2 Nb 2 O 70

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  1. Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

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  2. Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation

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  3. Structural, electronic, elastic and mechanical properties of NbC-based compounds: First-principles calculations

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  4. Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

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  5. The structural, electronic, elastic and thermodynamic properties of V2AX (A = B, Al, Ga, In and TI; X = C and N): A DFT calculation

    International Journal of Modern Physics B · 2019-12-10

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  6. Recently synthesized (Ti 1−x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

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  7. Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

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  8. Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

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  9. Mechanical and electronic properties of Ti-7333 alloy under tension: First-principles calculations

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  10. Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation

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  11. Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (Ba M 2 P 2 ; M = Ni, Rh): DFT based insights

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  12. Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study

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  13. Newly Synthesized Ta‐Based MAX Phase (Ta1−xHfx)4AlC3 and (Ta1−xHfx)4Al0.5Sn0.5C3 (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties

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  14. The structural, mechanical and electronic properties of NbXSi (X=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds from first-principles calculations

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  15. Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase

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  16. DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

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  17. Mechanical, optical and high-temperature magnetic properties of Sn-substituted Mg–Zn ferrites

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  18. Influence of Se doping on recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method

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  19. Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V 2 P 2 sheet

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  20. Ferromagnetic TM 2 BC (TM = Cr, Mn) monolayers for spintronic devices with high Curie temperature

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  22. Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

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  23. A DFT based first-principles investigation of optoelectronic and structural properties of Bi 2 Te 2 Se

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  47. Robust half metallic properties in two-dimensional transition metal borocarbides: TMBC (TM = 3d transition metals)

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  48. DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

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  49. Electronic, Transport, and Optical Properties of Potential Transparent Conductive Material Rb2Pb2O3

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  50. Tuning the physical attributes of A-site double perovskites SrMInSbO6 (M = Hf, Ca) for optoelectronics

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