58 citations · 316 across the 50 of their papers we have counts for
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Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting
Soumendra Kumar Das, Smruti Ranjan Parida, Tapas Kumbhakar +2
Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to…
Physically motivated iso-orbital indicator for meta-GGA exchange functionals
Jeet Sharma, Abhishek Bhattacharjee, Bikash Patra +1
The iso-orbital indicator is a key ingredient of meta-generalized gradient approximation (meta-GGA) functionals, but diverges in low-density…
Symmetry-Engineered Nonlinear Hall Response and Optical Response in Strained Monolayer Janus AsTeBr
Dimple Rani, Ritesh Ranjan Badhai, Gayatri Panda +2
The nonlinear Hall effect (NLHE) enables the generation of a transverse charge current in nonmagnetic materials with broken inversion symmetry while preserving time-reversal symmet…
A Unified Dielectric-Dependent Hybrid Functional for Accurate Band Gaps across Dimensions
Subrata Jana, Manoar Hossain, Arghya Ghosh +3
Predicting fundamental band gaps across material classes and dimensionalities remains a central challenge in electronic-structure theory. Here, we show that intrinsic dielectric sc…
Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
Abhishek Bhattacharjee, Subrata Jana, Szymon Smiga +1
The quasi-linear scaling of orbital-free density functional theory (OF-DFT) with system size makes it a computationally efficient alternative to conventional Kohn--Sham density fun…
Kinetic energy functional constructed from exact gradient expansion of second order in uniform gas limit
Abhishek Bhattacharjee, Hemanadhan Myneni, Manoj K. Harbola +1
Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Non…
Electric-Field and Doping-Induced Non collinear Magnetic Interactions in Monolayer TiSi
Dimple Rani, Gayatri Panda, Subrata Jana +1
Two-dimensional (2D) silicides are an emerging class of materials whose magnetic and relativistic properties remain largely unexplored. Using first-principles calculations, we inve…
First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization
Soumendra Kumar Das, Smruti Ranjan Parida, Prasanjit Samal +2
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer…
Unraveling the Surface Stability and Chemical Reactivity of Aza-Triphenylene Monolayer under O and HO Exposure
Soumendra Kumar Das, Prasanjit Samal, Brahmananda Chakraborty +1
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applicatio…
Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Arghya Ghosh, Subrata Jana, Manoar Hossain +3
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a c…
Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties
Subrata Jana, Abhishek Bhattacharjee, Suman Mahakal +2
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exch…
An Investigation into the Thermoelectric Characteristics of Silver-based Chalcopyrites Utilizing a Non-empirical Range-separated Dielectric-dependent Hybrid Approach
Dimple Rani, Subarata Jana, Manish Kumar Niranjan +1
Our investigation explores the intricate domain of thermoelectric phenomena within silver (Ag)-infused chalcopyrites, focusing on compositions such as AgXTe (where X=Ga, In) an…
Unveiling the Reactivity of Oxygen and Ozone on C2N Monolayer: A First-Principles Study
Soumendra Kumar Das, Lokanath Patra, Prasanjit Samal +1
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the…
Spin-Phonon interaction in quasi 2D- Cr
Gurupada Ghorai, Kalyan Ghosh, Abhilash Patra +3
Spin-phonon interaction plays an important role in 2D magnetic materials and motivates the development of next-generation spin- and charge-dependent microelectronic devices. Unders…
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Arghya Ghosh, Subrata Jana, Dimple Rani +3
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Ad…
Simple and accurate screening parameters for dielectric-dependent hybrids
Subrata Jana, Arghya Ghosh, Lucian A. Constantin +1
A simple effective screening parameter for screened range-separated hybrid is constructed from the compressibility sum rule in the context of linear-response time-dependent Density…
Strain Induced Enhanced Photocatalytic Activities in Layered Two Dimensional C2N/MoS2 Heterostructure: A Meta-GGA Study
Soumendra Kumar Das, Lokanath Patra, Prasanjit Samal +1
The improved photocatalytic water splitting using 2D materials has technological importance for economically viable renewable energy. The present study focuses on the effect of uni…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
Arghya Ghosh, Subrata Jana, Manish K Niranjan +5
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density funct…
Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
Arghya Ghosh, Subrata Jana, Manish K Niranjan +3
The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is li…
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari +8
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential…
Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
Subrata Jana, Sushant Kumar Behera, Szymon Smiga +2
The Pauli kinetic energy enhancement factor is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exch…
Accurate water properties from an efficient ab-initio method
Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from…
Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
Subrata Jana, Kedar Sharma, Prasanjit Samal
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation cont…