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Experimental and theoretical analysis of 2-amino 1-methyl benzimidazole molecule based on DFT
(ELSEVIER SCIENCE BV, 2017)
In this work were shown spectroscopic properties, molecular structure and electronic properties of 2 amino 1 methyl benzimidazole molecule. The theoretical calculations in the title molecule were performed with density ...
Transition metal-doped janus monolayer SMoSe with excellent thermal spin filter and spin Seebeck effect
(ELSEVIER, 2019)
Motivated by the recent experimental synthesis of the novel janus monolayer SMoSe, we propose the design of spin caloritronic material based on transition metal-doped SMoSe monolayer. Using density functional theory combined ...
Synthesis, experimental and theoretical analysis, and antiproliferative activity of 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate
(ELSEVIER SCIENCE BV, 2019)
In this study 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) has been synthesized and characterized experimentally (FTIR, NMR). Theoretically, physical, electronic and vibrational properties of MPAEMA molecule ...
Properties of BaYO3 perovskite and hydrogen storage properties of BaYO3Hx
(Elsevier Ltd, 2019)
In this study, Density Functional Theory (DFT) calculations have been performed for BaYO3 perovskite with the generalized gradient approximation (GGA) as implemented in Vienna Ab-initio Simulation Package (VASP). The ...
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
(Elsevier Ltd, 2022)
In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family ...
The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M ¼ Mn, Fe and Co) under spin effects
(Elsevier Ltd, 2020)
In the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides M2AlB2 (M=Mn, Fe and Co) known as MAB phases have been investigated by density ...
A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA
(Elsevier, 2021)
The structural, electronic, optical, and vibrational properties of half-Heusler compound TiIrBi have been investigated by using the Generalized Gradient Approximation (GGA) and GGA plus modified Becke and Johnson (GGA + ...
Experimental and theoretical investigation of the mechanical characteristics of sillenite compound: Bi12GeO20
(Elsevier Ltd, 2021)
The present study reports the mechanical and elastic characteristics of Bi12GeO20 (BGO) compound by experimental nanoindentation measurements and density functional theory (DFT) calculations. X-ray diffraction pattern of ...
Equiatomic quaternary Heusler compounds TiVFeZ (Z=Al, Si, Ge): Half-metallic ferromagnetic materials
(Elsevier Ltd, 2021)
Equiatomic quaternary Heusler compounds (EQHCs) are very promising materials for spintronic applications due to their excellent electronic and magnetic properties. In this study, structural, electronic, magnetic, mechanic, ...
Pressure and spin effect on the stability, electronic and mechanic properties of three equiatomic quaternary Heusler (FeVHfZ, Z = Al, Si, and Ge) compounds
(Elsevier Ltd, 2021)
In this paper, three equiatomic quaternary Heusler compounds − FeVHfZ (Z = Al, Si, and Ge) − are investigated for their structural, magnetic, electronic, mechanic, and lattice dynamic properties under pressure effect. These ...
