102 citations · 138 across the 17 of their papers we have counts for
17 papers
Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
F. Parvin, M. A. Hossain, M. I. Ahmed +2
We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based ca…
Influence of Se doping in recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method
M. M. Hossain, M. A. Ali, M. M. Uddin +6
In the present work, the structural and hitherto unexplored thermal and mechanical properties of NaInS2-xSex (x = 0, 0.5, 1.0, 1.5 and 2.0) compounds have been studied using the de…
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
M. A. Ali, M. M. Hossain, M. M. Uddin +3
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechani…
Optoelectronic and transport properties of Fe2TiGe with the Tran-Blaha modified Becke-Johnson potential
M. Anwar Hossain, M. A. Al Noman, Md. Taslimur Rahman
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The…
An ab-initio study on physical properties of Pd2+ incorporated double perovskites CaPd3B4O12 (B = Ti, V)
Mirza H. K. Rubel, Khandaker Monower Hossain, Anjuman Ara Khatun +8
Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural p…
Prediction of fundamental properties of Be-B-Ta based novel ternary compounds from first-principles calculations
Enamul Haque, M. Anwar Hossain, Catherine Stampfl
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted.…
DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
Enamul Haque, M. Anwar Hossain
Antiperovskite materials are well known for their high thermoelectric performance and gained huge research interest. Here, we report the structural stability and transport properti…
Optoelectronic and thermoelectric properties of Ba3DN (D = Sb, Bi): A DFT investigation
Enamul Haque, Md. Taslimur Rahman, M. Anwar Hossain
We have investigated the optoelectronic and thermoelectric properties of hexagonal antiperovskites BaDN (D = Sb, Bi) using DFT calculations. The calculated equilibrium lattice…
High Seebeck coefficient and ultra-low lattice thermal conductivity in Cs2InAgCl6
Enamul Haque, M. Anwar Hossain
The elastic, electronic and thermoelectric properties of indium-based double-perovskite halide, Cs2InAgCl6 have been studied by first principles study. The Cs2InAgCl6 is found to b…
Structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure
Enamul Haque, M. Anwar Hossain
We have presented the structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure by using first principles method. The application of hydrostatic pressur…
Ultra-low lattice thermal conductivity in Cs2BiAgX6 (X=Cl, Br): Potential thermoelectric materials
Enamul Haque, M. Anwar Hossain
We have explored electronic and thermoelectric properties of bismuth-based double-perovskite halides Cs2BiAgX6 by using first principles calculations. The calculated indirect bandg…
Elastic, electronic, optical and thermoelectric properties of K2Cu2GeS4: a new chalcogenide material
M. A. Ali, M. A. Hossain, M. A. Rayhan +5
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found t…
Recently synthesized (Zr1-xTix)2AlC (0 - x - 1) solid solutions: Theoretical study of the effects of M mixing on physical properties
M. A. Ali, M. M. Hossain, M. A. Hossain +5
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional the…
Elastic, electronic, thermodynamic and transport properties of XOsSi (X=Nb, Ta) superconductors: A first-principles exploration
Enamul Haque, M. Anwar Hossain
A first-principles calculation has been performed to study elastic, electronic, thermodynamic, transport and superconducting properties of recently reported osmium based two superc…
Synthesized inverse-perovskites Sc3InX (X = B, C, N): A theoretical investigation
M. A. Hossain, M. S. Ali, F. Parvin +1
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C,…
Mechanical, thermal and optical properties of perovskite borides RRh3B(R = Y, Zr, and Nb)
M. A. Hossain, M. S. Ali, A. K. M. A. Islam
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using…
Newly synthesized Ti5Al2C3: Electronic and optical properties by first-principles method
M. S. Ali, A. K. M. A. Islam, M. A. Hossain
A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the gener…