1k citations · 2.8k across the 36 of their papers we have counts for
36 papers
Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage
Shri Hari Soundararaj, Agrim Sharma, Manish Jain
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code…
Exciton fine structure in twisted transition metal dichalcogenide heterostructures
Sudipta Kundu, Tomer Amit, H. R. Krishnamurthy +2
Moiré superlattices of transition metal dichalcogenide (TMD) heterostructures give rise to rich excitonic phenomena associated with the interlayer twist angle and induced changes i…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
Atomic relaxation and flat bands in strain-engineered transition metal dichalcogenide bilayer moiré systems
Sudipta Kundu, Indrajit Maity, Robin Bajaj +2
Strain-induced lattice mismatch leads to moiré patterns in homobilayer transition metal dichalcogenides (TMDs). We investigate the structural and electronic properties of such stra…
Anharmonicity in Raman-active phonon modes in atomically thin MoS
Suman Sarkar, Indrajit Maity, H. L. Pradeepa +10
Phonon-phonon anharmonic effects have a strong influence on the phonon spectrum; most prominent manifestation of these effects are the softening (shift in frequency) and broadening…
Population Analysis with Wannier Orbitals
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their intera…
DNA versus RNA -- which shows higher electronic conduction?
Abhishek Aggarwal, Saientan Bag, Ravindra Venkatramani +2
In this study, we compare the charge transport properties of multiple (double stranded) dsRNA sequences with corresponding dsDNA sequences. Recent studies have presented a contradi…
Oxygen Vacancy-Induced Topological Hall effect in a Nonmagnetic Band Insulator
Shashank Kumar Ojha, Sanat Kumar Gogoi, Manju Mishra Patidar +7
The discovery of skyrmions has sparked tremendous interests about topologically nontrivial spin textures in recent times. The signature of noncoplanar nature of magnetic moments ca…
Excess entropy and breakdown of semiclassical description of thermoelectricity in twisted bilayer graphene close to half filling
Bhaskar Ghawri, Phanibhusan S. Mahapatra, Shinjan Mandal +9
In moiré systems with twisted bilayer graphene (tBLG), the amplification of Coulomb correlation effects at low twist angles () is a result of nearly flat low-energy electronic b…
Native Point Defects in Mono-- and Bi--layer Phosphorene
Sudipta Kundu, Mit H. Naik, Manish Jain
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies,…
Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers
Indrajit Maity, Prabal K. Maiti, H. R. Krishnamurthy +1
An important step in understanding the exotic electronic, vibrational, and optical properties of the moiré lattices is the inclusion of the effects of structural relaxation of the…
Origin and Evolution of Ultraflatbands in Twisted Bilayer Transition Metal Dichalcogenides: Realization of Triangular Quantum Dot Array
Mit H. Naik, Sudipta Kundu, Indrajit Maity +1
Using a multiscale computational approach, we probe the origin and evolution of ultraflatbands in moiré superlattices of twisted bilayer MoS, a prototypical transition metal di…
Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
Indrajit Maity, Mit H. Naik, Prabal K Maiti +2
The tunability of the interlayer coupling by twisting one layer with respect to another layer of two-dimensional materials provides a unique way to manipulate the phonons and relat…
Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices
Mit H. Naik, Indrajit Maity, Prabal K. Maiti +1
We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS, WS, MoSe an…
Excitonic properties of F-centers in -alumina from First Principles Calculation
Tathagata Biswas, Manish Jain
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in -alumina. Many body perturbation theory within GW approximat…
Polarization discontinuity driven two dimensional electron gas at AMoO/BMoO (A, B : Zn,Mg,Cd) interfaces
Tathagata Biswas, Manish Jain
We prospose a novel heterostructure system consisting of compounds with chemical formula AMoO (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/…
Opening of large band gap in metallic carbon nanotubes by mannose functionalized dendrimers: Experiments and theory
K. S. Vasu, Debabrata Pramanik, Sudipta Kundu +5
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We re…
PASTA: Python Algorithms for Searching Transition stAtes
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the react…
Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
Mit H. Naik, Manish Jain
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using…
Temperature Dependent Layer Breathing Modes in Two Dimensional Materials
Indrajit Maity, Prabal K Maiti, Manish Jain
Relative out of plane displacements of the constituent layers of two dimensional materials gives rise to unique low frequency breathing modes. By computing the height-height correl…
Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS
Mit H. Naik, Manish Jain
Monolayer MoS has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of…
Vacancy defect in bulk and at (100) surface of GaN: A combined first-principles theoretical and experimental analysis
Sanjay Nayak, Mit H. Naik, Manish Jain +2
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk a…
Size dependent electronic properties of silicon quantum dots - an analysis with hybrid, screened hybrid and local density functional theory
Dor Gabay, Xueyang Wang, Vitaly Lomakin +3
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, s…
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
Mit H. Naik, Manish Jain
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level comput…