290 citations · 2.4k across the 52 of their papers we have counts for
8 papers · 1 filter
3D Deep Learning with voxelized atomic configurations for modeling atomistic potentials in complex solid-solution alloys
Rahul Singh, Aayush Sharma, Onur Rauf Bingol +4
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like stren…
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…
Electronic structure of topological superconductor candidate AuPb
Yun Wu, Gil Drachuck, Lin-Lin Wang +8
We use magnetization measurements, high-resolution angle-resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations to study the electronic prope…
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…
Deformation, lattice instability, and metallization during solid-solid structural transformations under general applied stress tensor: example of Si I -> Si II
Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas +1
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between se…