PhD researcher in Theoretical and Computational Condensed Matter Physics at University College London. My work employs first-principles DFT, ab initio molecular dynamics, and machine learning to study structural, electronic, and thermomechanical properties of materials under extreme conditions — with a focus on high-pressure phase diagrams of binary alloys, low-dimensional materials, and electrides.
First-principles DFT and ab initio molecular dynamics for high-pressure phase diagrams of binary alloys. Machine learning interatomic potentials. Scientific computing in Python and Fortran.
Computational and theoretical studies on 2D materials and surfaces for photocatalysis and nanomechanical applications. Prepared research proposals and fostered international collaborations.
Taught elementary-level physics courses. Co-supervised projects and graduate thesis works. Mentored students through their research endeavors.
Thesis Ab initio Methods for High-Pressure Phase Diagram Calculations within the Low-Solute Limit
Advisor Prof. Dario Alfè, UCL Earth Sciences
Thesis Ab initio Calculations of Structural, Electronic and Quantum Transport Properties of 2D Gold Monolayer
Advisor Prof. Rajendra Adhikari, Kathmandu University
Continuously self-learning Data Science through online courses and real-world projects — covering ML, deep learning, data engineering, and generative AI.
Signature of low dimensional quasi-F center in zirconium rich oxide
D. Thapa, S. B. Sharma, D. Alfè, D. Kilin, S. Kilina
Ab initio phase diagrams of binary alloys in the low solute limit
S. B. Sharma, D. Alfè, A. P. Bartók
Structural deformation and mechanical response of CrS₂, CrSe₂ and Janus CrSSe
S. B. Sharma, R. Paudel, R. Adhikari, G. C. Kaphle, D. Paudyal
First-principles DFT study of structural, electronic and optical properties of MoSSe
S. B. Sharma, I. Qattan, M. Maguy, A. Sufian
Penta-SiCN: A highly auxetic monolayer
S. B. Sharma, I. Qattan, M. Jaishi, D. Paudyal
Enhanced optoelectronic and elastic responses in fluorinated penta-BN₂
S. B. Sharma, S. KC, D. Paudyal
Enhanced mechanical, electronic, magnetic and optical properties of 2D CrX₂
S. B. Sharma, I. Qattan
Large Negative Poisson's Ratio and Anisotropic Mechanics in Penta-B₂C
S. B. Sharma, I. Qattan, S. KC, A. Alsaad
Strain dependent electronic and optical responses of penta-BCN monolayer
S. B. Sharma, R. Bhatta, R. Adhikari, D. Paudyal
First-Principles Prediction of New 2D p-SiPN: A Wide Bandgap Semiconductor
S. B. Sharma, I. Qattan, S. KC, S. Abedrabbo
Structural, electronic, magnetic and mechanical properties of Cr₂X₃ (X=S,Se,Te)
S. B. Sharma, R. Bhatta, K. R. Sigdel, R. Adhikari, G. C. Kaphle
Optoelectronic and elastic response of fluorinated hexagonal boron nitride
S. B. Sharma, R. Bhatta, R. Adhikari
Strain driven negative Poisson's ratio and extraordinary light absorption in 2D penta-CN₂
S. B. Sharma, R. Bhatta, R. Adhikari, D. Paudyal
Strain induced electronic and optical properties of 2D silicene
S. B. Sharma, R. Bhatta, R. Adhikari, G. C. Kaphle
Dielectric barrier discharge plasma enhances room-temperature ferromagnetism
S. B. Sharma et al.
New 2D penta-SiPN: A wide and indirect bandgap semiconductor
S. B. Sharma, I. Qattan, S. KC, S. Abedrabbo
Highly Tunable Negative Poisson's Ratio in Two-Dimensional Penta Structures
S. B. Sharma, I. Qattan, S. KC
Study of strain-induced structural, electronic, mechanical properties of penta-CN₂
S. B. Sharma, R. Bhatta, R. Adhikari, D. Paudyal
I am open to research collaborations, academic discussions, and opportunities in computational materials science and data-driven physics. Feel free to reach out.
Academic & research locations across the globe