Welcome to my website!
My research focuses on the development and application of computational methods to discover and design novel quantum materials (bulk and 2D) with interesting properties. I am particularly interested in materials having one or more of the following features: nontrivial topological electronic/phononic properties, nonlinear Hall response, ferroelectricity, magnetism, large spin-orbit coupling, thermoelectricity, superconductivity, and auxeticity (i.e., negative Poisson's ratio). These materials may include bulk or 2D materials, alloys, superlattices, heterostructures, and/or oxide interfaces. I have an abiding interest in collaborating with experimentalists to figure out an explanation of the observed intriguing experimental phenomena.
Please visit my Research page for more details. My recent publications can be found here, as well as on Google Scholar and Web of Science profiles.
Some reported experimental confirmations of our first-principles predictions
* Corresponding author(s)
Theoretical Prediction: Sobhit Singh*, A. C. Garcia-Castro, Irais Valencia-Jaime, Francisco Muñoz, and Aldo H. Romero*, "Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb," Physical Review B 94, 161116 (2016). Rapid Communications
Experimental Verification: Hao Liu, Jia Wang, Yonghao Han, and Chunxiao Gao, "Structural phase transition of BiSb and formation of Weyl semimetallic phase under pressure: calculations and experiments," Journal of Materials Chemistry C 10, 3531-3537 (2022) Advance Article.
Theoretical Prediction: Sobhit Singh*, Jinwoong Kim, Karin M. Rabe, and David Vanderbilt, "Engineering Weyl phases and nonlinear Hall effects in Td-MoTe2," Physical Review Letters 125, 046402 (2020). Appeared on the PRL Cover
Experimental Verification: Seoung-Hun Kang, Sangjun Jeon, Hyun-Jung Kim, Wonhee Ko, Suyeon Cho, Se Hwang Kang, Sung Wng Kim, Heejun Yang, Hyo Won Kim, and Young-Woo Son, "Reshaped Weyl fermionic dispersions driven by Coulomb interactions in MoTe2," Physical Review B 105, 045143 (2022).
* Corresponding author(s)
Sobhit Singh*, Aldo H. Romero*, José D. Mella, Vitalie Eremeev, Enrique Muñoz, Anastassia N. Alexandrova, Karin M. Rabe, David Vanderbilt, and Francisco Muñoz*, "High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2," npj Quantum Materials 7, 37 (2022). (Theory)
Sobhit Singh*, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, and Aldo H. Romero*, "MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials," Computer Physics Communications 267, 108068 (2021). (Computer Program in Physics)
Xiaoran Liu*, Sobhit Singh, Victor Drouin-Touchette, T. Asaba, Jess H. Brewer, Qinghua Zhang, Yanwei Cao, B. Pal, S. Middey, P. S. Anil Kumar, M. Kareev, Lin Gu, D. D. Sarma, P. Shafer, E. Arenholz, J. W. Freeland, Lu Li, David Vanderbilt, and Jak Chakhalian, "Proximate Quantum Spin Liquid on Designer Lattice," Nano Letters 21, 5, 2010-2017 (2021). (Experiment + Theory)
Sobhit Singh*, Jinwoong Kim, Karin M. Rabe, and David Vanderbilt, "Engineering Weyl phases and nonlinear Hall effects in Td-MoTe2," Physical Review Letters 125, 046402 (2020). Appeared on the PRL Cover (Theory)
Yubo Qi, Sobhit Singh, Claudia Lau, Fei-Ting Huang, Xianghan Xu, Frederick J. Walker, Charles H. Ahn, Sang-Wook Cheong, and Karin M. Rabe, "Stabilization of competing ferroelectric phases of HfO2 under epitaxial strain," Physical Review Letters 125, 257603 (2020). (Theory)
Sobhit Singh*, QuanSheng Wu, Changming Yue, Aldo H. Romero, and Alexey Soluyanov*, "Topological phonons and thermoelectricity in triple-point metals," Physical Review Materials 2, 114204 (2018). Highlighted as Editors’ Suggestion (Theory)
Sobhit Singh* and Aldo H. Romero*, "Giant tunable Rashba spin splitting in two-dimensional BiSb monolayer and BiSb/AlN heterostructures," Physical Review B 95, 165444 (2017). (Theory)
Sobhit Singh, Prativa Pramanik, S. Sangaraju, A. Mallick, L. Giebeler, and Subhash Thota*, "Size-dependent structural, magnetic and optical properties of MnCo2O4 nanocrystallites," Journal of Applied Physics 121, 194303 (2017). (Experiment)
Sobhit Singh*, A. C. Garcia-Castro, Irais Valencia-Jaime, Francisco Muñoz, and Aldo H. Romero*, "Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb," Physical Review B 94, 161116 (2016). Rapid Communications (Theory)