135 citations · 167 across the 9 of their papers we have counts for
9 papers
Ab-initio investigation of the interfacial structural, electronic, and magnetic properties of CoMnAl/X (X = MgO and GaAs) heterostructures
Amar Kumar, Mitali, Sujeet Chaudhary +1
The structural, electronic, and magnetic properties of (100)-oriented CoMnAl/MgO and CoMnAl/GaAs heterostructures are investigated using plane-wave pseudopotential dens…
Surface properties of CoMnAl Heusler alloy
Amar Kumar, Sujeet Chaudhary, Sharat Chandra
Using the plane-wave pseudopotential method within the framework of density functional theory, CoMnAl (100), (110), and (111) surfaces with different atomic terminations have b…
Effect of the Lattice-distortion on the Electronic Structure, Magnetic Anisotropy, and Hall Conductivities of the CoFeCrGa Spin Gapless Semiconductor: A First-Principles Study
Amar Kumar, Sujeet Chaudhary, Sharat Chandra
Spin gapless semiconductors (SGSs), novel quantum materials, are notable for their tunable spin-transport properties. Considering that the SGS materials might have an invariably de…
Iron phosphate glass structure at different length scale with emphasis on the medium range: a classical molecular dynamic study
Shakti Singh, Manan Dholakia, Sharat Chandra
Glasses are known to have medium range order (MRO) but its link to any experimentally measurable quantity is still ambiguous. The first sharp diffraction peak (FSDP) in structure-f…
An investigation on electronic and magnetic properties of Cr substituted MoS monolayer and multilayers-Hybrid functional calculations
Aloka Ranjan Sahoo, Sharat Chandra
With help of ab initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer dependent electronic structure and magnetic properties of pri…
Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of CoMnAl Heusler alloy
Amar Kumar, Sujeet Chaudhary, Sharat Chandra
The effects of various point defects and lattice distortions on the structural, electronic, and magnetic properties of CoMnAl alloy are investigated using density functional th…
Towards atomistic understanding of Iron phosphate glass: a first-principles based DFT modeling and study of its physical properties
Shakti Singh, Manan Dholakia, Sharat Chandra
Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In…
Characterizing MRO in atomistic models of vitreous SiO generated using ab-initio molecular dynamics
Sruti Sangeeta Jena, Shakti Singh, Sharat Chandra
Vitreous silica is the most versatile material for scientific and commercial applications. Although large-scale atomistic models of vitreous-SiO (v-SiO) having medium-range…
Electrochemical supercapacitor performance of SnO2 quantum dots
V. Bonu, B. Gupta, S. Chandra +3
Metal oxide nanostructures are widely used in energy applications like super capacitors and Li-on battery. Smaller size nanocrystals show better stability, low ion diffusion time,…