Wasim Raja Mondal

Ab initio Approaches to High Entropy Alloys: A Comparison of CPA, SQS,\n and Supercell Methods

Mariia Karabin, Wasim Raja Mondal, A. Östlin et al. · arXiv (Cornell University) · 2022 · 31 citations · Full text

Structural Phase Transitions of NbO₂: Bulk versus Surface

Galo J. Páez Fajardo, Sebastian A. Howard, Egor Evlyukhin et al. · Chemistry of Materials · 2021 · 26 citations · Full text

Role of V-V dimers on structural, electronic, magnetic, and vibrational properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>VO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> by first-principles simulations and Raman spectroscopic analysis

Wasim Raja Mondal, Egor Evlyukhin, Sebastian A. Howard et al. · Physical review. B./Physical review. B · 2021 · 24 citations · Full text

Engineering, Structure Optimization, Vibrational Properties +20

A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems

Nagamalleswararao Dasari, Wasim Raja Mondal, Peng Zhang et al. · The European Physical Journal B · 2016 · 22 citations · Full text

Quantum Dynamic, Real Material-specific Calculations, Engineering +11

Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach

Wasim Raja Mondal, Tom Berlijn, Mark Jarrell et al. · Physical review. B./Physical review. B · 2019 · 20 citations · Full text