• 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).