121 citations · 156 across the 15 of their papers we have counts for
17 papers
Metallic Bonding-Driven Elastic Softness and Optical Response in the Mg-Rich Laves-Phase LaMg2
Farjana Mou, S. M. Nazmus Shakib Pias, M A Islam +1
A systematic first-principles investigation of the structural, electronic, mechanical, and optical properties of the cubic C15 Laves-phase intermetallic compound LaMg2 is performed…
Spin-Orbital Coupling in All-Inorganic Metal-Halide Perovskites: the Hidden Force that Matters
Pradeep Raja Anandan, Muhammad Nadeem, Chun-Ho Lin +13
Highlighted with improved long-term thermal and environmental stability, all-inorganic metal halide perovskites exhibit tunable physical properties, cost-effective synthesis, and s…
Effect of Metal Doping on the Visible Light Absorption, Electronic Structure and Mechanical Properties of Toxic-Free CsGeCl3 Metal Halide
Md. Zahidur Rahaman, A. K. M. Akther Hossain
Toxic-free metal halide perovskites have become forefront for commercialization of the perovskite solar cells and optoelectronic devices. In the present study, for the first time w…
The Physical Properties of ThCr2Si2-type Nickel-based Superconductors BaNi2T2 (T = P, As): An ab-initio study
Md. Atikur Rahman, Md. Zahidur Rahaman, Md. Lokman Ali +1
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermody…
Ab-initio study of structural, elastic, electronic, optical and thermodynamic properties of MgV2O6
Md. Atikur Rahman, Md. Zahidur Rahaman, Md. Abdur Razzaque Sarker
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, el…
Investigation on the Physical Properties of Two Laves Phase Compounds HRh2 (H = Ca and La): A DFT Study
Md. Zahidur Rahaman, Md. Atikur Rahman
Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle cal…
Insight into the physical properties of two niobium based compounds Nb3Be and Nb3Be2 via first principles calculation
Md. Zahidur Rahaman, Md. Lokman Ali
We investigate the structural, electronic, mechanical and elastic properties of two niobium based intermetallic compounds Nb3Be and Nb3Be2 by using the DFT based theoretical method…
Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He
Md. Zahidur Rahaman, Md. Lokman Ali, Md. Atikur Rahman
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties…
Investigation on different physical aspects such as structural, elastic, mechanical, optical properties and Debye temperature of Fe2ScM (M = P and As) semiconductors: a DFT based first principles study
Md. Lokman Ali, Md. Zahidur Rahaman
With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperatur…
Novel 122-type Ir-based superconductors BaIr2Mi2 (Mi = P and As): A density functional study
Md. Zahidur Rahaman, Md. Atikur Rahman
We explore the structural, electronic, bonding, mechanical, thermodynamic and superconducting properties of two newly discovered isostructural bulk superconductors barium iridium p…
ThCr2Si2-type Ru-based superconductors LaRu2M2 (M = P and As): An ab-initio investigation
Md. Zahidur Rahaman, Md. Atikur Rahman
ThCr2Si2-type Ru-based superconductors LaRu2P2 and LaRu2As2 with Tc ~ 4 K and 7.8 K respectively have been reported very recently. Using the first principles method we investigate…
Variation of the physical properties of four transition metal oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure: An ab initio study
Md. Lokman Ali, Md. Zahidur Rahaman
Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method b…
Superconductivity at ~ 0.049 K in Laves phase HfZn2 predicted by first principles
Md. Zahidur Rahaman, Md. Atikur Rahman
We report the superconductivity at Tc ~ 0.049 K in Laves phase HfZn2. Based on the first principles method we have studied the details structural and electronic properties of HfZn2…
Novel Laves phase superconductor NbBe2: A theoretical investigation
Md. Zahidur Rahaman, Md. Atikur Rahman
A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ~2.6 K has been reported very recently. Based on first-principle calculations, we systematically stu…
The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations
Md. Lokman Ali, Md. Zahidur Rahaman, Md. Atikur Rahman
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave…
First-principles calculations of structural, electronic and optical properties of HfZn2
Md. Atikur Rahman, Md. Afjalur Rahman, Md. Zahidur Rahaman
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopoten…
The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study
Md. Afjalur Rahman, Md. Zahidur Rahaman, Md. Atikur Rahman
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio tec…