Our research in theoretical condensed matter physics and materials science focuses on the development and application of advanced first-principles density-functional theory (DFT) methods combined with theoretical models to characterize, discover, and design novel quantum materials. These include topological quantum materials, polar metals, ferroelectrics, novel magnets, superconductors, and 2D materials including superlattices and heterostructures.
Collaboration with experimentalists is a cornerstone of our approach, as we strive to unravel the intricate processing–structure–property-performance relationships and gain a deeper understanding of experimental observations in materials.
Moreover, we actively contribute to the development of various open-access software projects within the quantum-materials-research framework, furthering the accessibility and advancement of our field.
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First-principles DFT calculations to understand structure-property relationships
Development of the MechElastic and PyProcar Python packages for pre- and post- processing of DFT data
Dirac/Weyl semimetals, topological insulators, triple-point metals, nodal-line semimetals, etc.
Topological phonons
Berry-curvature dipole and nonlinear Hall effects
Selected publications:
Sobhit Singh, and A. C. Garcia-Castro, Physical Review B 108, 245143 (2023).
Sobhit Singh et al., Physical Review Letters 125, 046402 (2020). Appeared on the PRL cover
Sobhit Singh et al., The Journal of Physical Chemistry Letters 10, 7324-7332 (2019).
Fei-Ting Huang, Seong Joon Lim, Sobhit Singh et al., Nature Communications 10, 4211 (2019).
Georg W. Winkler, Sobhit Singh, and Alexey A. Soluyanov, INVITED TOPICAL REVIEW: Chinese Physics B 28 (7): 077303 (2019).
Sobhit Singh et al., Physical Review Materials 2, 114204 (2018). Highlighted as Editors’ Suggestion
Sobhit Singh et al., Physical Review B 94, 161116 (2016). Rapid Communications
Polar metals, ferroelectrics, and antiferroelectrics
Rashba and Dresselhaus spin-orbit coupling effects
Selected publications:
Daniel Seleznev, Sobhit Singh et al., Physical Review B Letters 108, L180101 (2023).
Shiyu Fan#, Sobhit Singh# et al., npj Quantum Materials 7, 32 (2022). #Co-first authors
Sobhit Singh et al., Physical Review Letters 125, 046402 (2020). Appeared on the PRL cover
Xianghan Xu, Fei-Ting Huang, Yubo Qi, Sobhit Singh et al., Nature Materials 20, 826-832 (2021). Highlighted on News & Views: "Ferroelectricity in bulk hafnia," by Thomas Mikolajick and Uwe Schroeder.
Yubo Qi, Sobhit Singh et al., Physical Review Letters 125, 257603 (2020).
Fei-Ting Huang, Seong Joon Lim, Sobhit Singh et al., Nature Communications 10, 4211 (2019).
Sobhit Singh and Aldo H. Romero, Physical Review B 95, 165444 (2017).
Sobhit Singh et al., Physical Review B 94, 161116 (2016) Rapid Communications.
Frustrated magnetism, spin-glass phase, re-entrant magnetism, classical/quantum spin liquid phase, etc.
Magnetic heterostructures, spin and orbital physics at the oxide interfaces, etc.
Magnetic nanoparticles, magnetic anisotropy, core@shell magnetic nanoparticles, etc.
Selected publications:
Sobhit Singh, and A. C. Garcia-Castro, Physical Review B 108, 245143 (2023).
Prativa Pramanik#, Sobhit Singh#, et al., Physical Review B 104, 014433 (2021). #Co-first authors
Xiaoran Liu, Sobhit Singh et al., Nano Letters 21, 5, 2010-2017 (2021).
Xiaoran Liu, Sobhit Singh et al., Nano Letters 19, 12, 8381-8387 (2019).
Sobhit Singh et al., Journal of Applied Physics 121, 194303 (2017).
Kelly L. Pisane, Sobhit Singh, and Mohindar S. Seehra, Applied Physics Letters 110, 22, 222409 (2017).
Phonon-mediated superconductors
Related publications:
Sobhit Singh et al., npj Quantum Materials 7, 37 (2022).
2D materials, superlattices, and heterostructures
Ferroelectricity, superconductivity, and magnetism in 2D
Ab-initio structural search methods in 2D
Selected publications:
Wenhui Hou et al., Nature Electronics (2023).
Sobhit Singh et al., npj Quantum Materials 7, 37 (2022).
Sobhit Singh et al., The Journal of Physical Chemistry Letters 10, 7324-7332 (2019).
Xiaoran Liu, Sobhit Singh et al., Nano Letters 19, 12, 8381-8387 (2019).
Saeed Yousefi Sarraf, Sobhit Singh et al., ACS Nano 13, 3, 3457 (2019).
Sobhit Singh et al., Physical Review B 98, 155309 (2018).
Sobhit Singh and Aldo H. Romero, Physical Review B 95, 165444 (2017).
Investigation of elastic and mechanical properties of solids
Auxetic materials, theory for auxeticity in materials
MechElastic Python Package
Selected publications:
Sobhit Singh et al., Computer Physics Communications 267, 108068 (2021).
Sobhit Singh et al., Physical Review B 97, 054108 (2018).
Sobhit Singh et al., Physical Review B 98, 155309 (2018).
The minima hopping method
Exploration of the multi-dimensional potential energy surface of bulk and 2D systems.
Selected publications:
José D. Mella, Muralidhar Nalabothula, Francisco Muñoz, Karin M. Rabe, Ludger Wirtz, Sobhit Singh*, and Aldo H. Romero, "Prediction of novel BiS2-type chalcogenide monolayers for optoelectronics applications," npj 2D Materials and Applications, in press (2024).
Sobhit Singh et al., The Journal of Physical Chemistry Letters 10, 7324-7332 (2019).
Sobhit Singh et al., Physical Chemistry Chemical Physics 18 (43), 29771-29785 (2016).