155 citations · 1.1k across the 27 of their papers we have counts for
25 papers · 1 filter
Density Functional Theory of Material Design Fundamentals and Applications
Ashish Kumar, Prashant Singh, Manoj K. Harbola
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based meth…
Vacancy formation energies and migration barriers in multi-principal element alloys
Ankit Roy, Prashant Singh, Ganesh Balasubramanian +1
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation…
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
Guillermo Vazquez, Prashant Singh, Daniel Sauceda +5
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high…
Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
Nikolai A Zarkevich, Prashant Singh, A. V. Smirnov +1
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are p…
Towards Stacking Fault Energy Engineering in FCC High Entropy Alloys
Tasneem Khan, Tanner Kirk, Guillermo Vazquez +5
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many ye…
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
Aayush Sharma, Prashant Singh, Tanner Kirk +5
Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principalelement alloys. We present phase…
Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
Rahul Singh, Prashant Singh, Ganesh Balasubramania
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent effo…
Neural-networks model for force prediction in multi-principal-element alloys
Rahul Singh, Prashant Singh, Aayush Sharma +6
Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (…
Accelerating computational modeling and design of high-entropy alloys
Rahul Singh, Aayush Sharma, Prashant Singh +2
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Se…
Half-metallic compositional ranges for selected Heusler alloys
Nikolai A. Zarkevich, Prashant Singh, A. V. Smirnov +1
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and compu…
Vacancy-mediated complex phase selection in high entropy alloys
Prashant Singh, Srinivasa Thimmaiah, Bryce Thoeny +4
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy Xray diffraction, single-crystal Xray diffraction, and density-functional theory ba…
First-principles concentration-wave approach to predict incipient order in high-entropy alloys: case of TiCrFeNiAl
Prashant Singh, A. V. Smirnov, Aftab Alam +1
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For TiCrFeNiAl,…
Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Sujoy Datta, Prashant Singh, Debnarayan Jana +4
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$…
The Effect of Chemical Disorder on Defect Formation and Migration in Disordered MAX Phases
Prashant Singh, Daniel Sauceda, Raymundo Arroyave
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, el…
Twinning-induced pseudoelastic behavior in (MoW)(TaTi)Zr
Aayush Sharma, Valery I. Levitas, Prashant Singh +3
We provide a critical atomistic evidence of pseudoelastic behavior in complex solid-solution BCC Mo-W-Ta-Ti-Zr alloy. Prior to this work, only limited single-crystal BCC solids of…
Revealing the nature of antiferro-quadrupolar ordering in Cerium Hexaboride: CeB
Chanchal Barman, Prashant Singh, Duane D. Johnson +1
Cerium-hexaboride (CeB) f-electron compound displays a rich array of low-temperature magnetic phenomena, including `magnetically hidden' order, identified as multipolar in orig…
Enhanced stability of 2D organic-inorganic halide perovskites by doping and heterostructure engineering
Rahul Singh, Prashant Singh, Ganesh Balasubramanian
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The red…
Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory
Sujoy Datta, Prashant Singh, Chhanda B. Chaudhuri +4
We report results from a fast, efficient, and first-principles full-potential N-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to lo…
Tuning phase-stability and short-range order through Al-doping in (CoCrFeMn)100-xAlx high entropy alloys
Prashant Singh, Amalraj Marshal, Andrei V. Smirnov +4
For (CoCrFeMn)Al high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 x 20 at.%). From first-principles theory, the Al-…
Ta-Nb-Mo-W refractory high-entropy alloys: anomalous ordering behavior and its intriguing electronic origin
Prashant Singh, A. V. Smirnov, Duane D. Johnson
From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying i…
Design of high-strength refractory complex solid-solution alloys
Prashant Singh, Aayush Sharma, Andrei V. Smirnov +4
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-soluti…
Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
Prashant Singh, Manoj K. Harbola, Duane D. Johnson
This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB)…
Band-gap tuning and optical response of two-dimensional SiC: A first-principles real space study of disordered 2D materials
Banasree Sadhukhan, Prashant Singh, Arabinda Nayak +3
We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with th…
Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
Prashant Singh, Manoj K. Harbola, M. Hemanadhan +2
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the…