369 citations · 655 across the 9 of their papers we have counts for
9 papers
Tuning electronic properties in transition metal dichalcogenides MX (M= Mo/W, X= S/Se) heterobilayers with strain and twist angle
Ravina Beniwal, M. Suman Kalyan, Nicolas Leconte +3
We explore the direct to indirect band gap transitions in MX (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and…
Emergence of broken-symmetry states at half-integer band fillings in twisted bilayer graphene
Saisab Bhowmik, Bhaskar Ghawri, Nicolas Leconte +9
The dominance of Coulomb interactions over kinetic energy of electrons in narrow, non-trivial moiré bands of magic-angle twisted bilayer graphene (TBG) gives rise to a variety of c…
High pressure structural, electronic, and optical properties of polymorphic InVO4 phases
S. Mondal, S. Appalakondaiah, G. Vaitheeswaran
In the present work, we report a detailed density functional theory calculation on polymorphic InVO phases by means of projector augmented wave method. The computed first-order…
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these…
Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van…
Structural, vibrational, and quasiparticle band structure of 1, 1 - diamino-2, 2 - dinitroethelene from ab-initio calculations
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calcul…
Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study
Vijay Kumar Gudelli, V. Kanchana, S. Appalakondaiah +2
First principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS at ambient condition…
A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane
S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The grou…
Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue +2
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural…