Note: Please check this link for preprints. Also, please feel free to contact me in case you cannot access any of my articles; I might be able to send them to you.
2. Sobhit Singh*, Abdulrhman M. Alsharari, Sergio E. Ulloa, and Aldo H. Romero*, "Topological phase transition and charge-transfer in Graphene/MoS2 van der Waals heterostructures," Handbook of Graphene, Volume 3: Graphene-like 2D Materials, Edited by Prof. Mei Zhang, Wiley-Scrivener Publisher (2019). Chapter 1. (Theory) arxiv
1. Subhash Thota* and Sobhit Singh, "Nature of magnetic ordering in cobalt based spinels," Magnetic Spinels- Synthesis, Properties and Applications, Edited by Prof. M. S. Seehra, InTech Publishers, ISBN: 978-953-51-5029-9 (2017). Chapter 4. (Experiment)
64. Pegah Mohammadi, and Sobhit Singh, "Pressure-induced phase transitions and asynchronous ferroelectric switching mechanism in CuInP2S6," accepted in Phys. Rev. B. (Theory) arXiv
63. Arjyama Bordoloi, Daniel Kaplan, and Sobhit Singh, "Engineering stacking-induced topological phase transitions in bilayer heterostructures," under review. (Theory) arXiv
62. Shiyu Fan, Umesh Kumar, Feng Jin, Taehun Kim, Vivek Bhartiya, Yanhong Gu, Jiemin Li, Gabi Kotliar, Wenbin Wu, Valentina Bisogni, Sobhit Singh, and Jonathan Pelliciari, "Spin excitations in ferromagnetic metallic La2/3Ca1/3MnO3," under review. (Experiment+Theory)
61. Harshita Singh, Sobhit Singh*, Sayandeep Ghosh, Prativa Pramanik, Vasant Sathe, Roland Mathieu, Wilfrid Prellier, and Subhash Thota*, "Phonon dynamics and magnetodielectric relaxation in distorted honeycomb ferrimagnet Ni4Nb2O9: Experiment and first-principles study," Physical Review Materials 9, 045202 (2025). (Experiment+Theory)
60. Yubo Qi, Sobhit Singh, and Karin M. Rabe, "Polarization switching mechanism in HfO2 from first-principles lattice mode analysis," Physical Review B 111, 134106 (2025). (Theory)
59. Alejandro Alvarez, Niaz Abdolrahim, and Sobhit Singh*, "Anomalous elastic softening in ferroelectric hafnia under pressure," Physical Review B 111, 064106 (2025). (Theory)
58. Janice L. Musfeldt, Sobhit Singh, Kevin A. Smith, Xianghan Xu, Sang-Wook Cheong, Zhenxian Liu, David Vanderbilt, and Karin M. Rabe, "Pressure-driven polar orthorhombic to tetragonal phase transition in hafnia at room temperature," Chemistry of Materials 37, 5, 1820–1825 (2025). (Experiment+Theory)
57. Yifan Wei, Arjyama Bordoloi, Chaon-En (Aaron) Chuang, and Sobhit Singh*, "First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM3Te5 (M = Ti, Zr, Hf)," Physical Review Materials 8, 126201 (2024). (Theory) arxiv
56. Arjyama Bordoloi, and Sobhit Singh*, "Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W2COX (X = S, Se, Te)," Physical Review B 110, 245421 (2024). (Theory) arxiv
55. Upendra Kumar, Hyeon Woo Kim, Gyanendra Kumar Maurya, Bincy Babu Raj, Sobhit Singh, Ajay Kumar Kushwaha, Sung Beom Cho, Hyunseok Ko, “Machine learning-enhanced design of lead-free halide perovskite materials using density functional theory,” Current Applied Physics 69, 1–7 (2025). (Theory; Machine Learning)
54. Zhen Wang, Arjyama Bordoloi, Zhaoqing Ding, Enling Wang, Xiaofeng Wu, Zeguo Lin, Mingyu Yang, Chenxu Liu, Jinglin Zhou, Meng Meng, Fang Yang, Qinghua Zhang, Xiaoran Liu, Sobhit Singh, Huan-hua Wang, and Jiandong Guo, “Transport and magnetic properties of Hund’s metal CaRuO3 under strain modulation,” Physical Review B (Letters) 110, L041403 (2024). (Experiment+Theory) Editors’ Suggestion
53. Arjyama Bordoloi, A. C. Garcia-Castro, Zachary Romestan, Aldo H. Romero, and Sobhit Singh*, “Promises and technological prospects of two-dimensional Rashba materials,” Journal of Applied Physics 135, 220901 (2024). Featured Perspective Article. Editor’s Suggestion
52. Seongjoon Lim#, Sobhit Singh#, Fei-Ting Huang, Shangke Pan, Kefeng Wang, Jaewook Kim, Jinwoong Kim, David Vanderbilt, Sang-Wook Cheong, "Magnetochiral tunneling in paramagnetic Co1/3NbS2," Proceedings of the National Academy of Sciences (PNAS), 121 (10) e2318443121 (2024). (Experiment+Theory) #Co-first authors
51. Janice L. Musfeldt*, Sobhit Singh*, Shiyu Fan, Yanhong Gu, Xianghan Xu, Sang W. Cheong, Zhenxian Liu, David Vanderbilt, and Karin M. Rabe*, "Structural phase purification of HfO2:Y through pressure cycling," Proceedings of the National Academy of Sciences (PNAS), 121 (5) e2312571121 (2024). (Experiment+Theory)
News & Media Highlights:
"Manipulated hafnia paves the way for next-gen memory devices," by Luke Auburn (2024).
https://phys.org/news/2024-01-hafnia-paves-generation-memory-devices.html
https://scienmag.com/manipulated-hafnia-paves-the-way-for-next-gen-memory-devices/
https://www.sciencedaily.com/releases/2024/01/240122182825.htm
https://interestingengineering.com/science/hafnia-molecule-next-gen-memory-devices
https://www.nanowerk.com/nanotechnology-news3/newsid=64475.php#google_vignette
https://chem.utk.edu/musfeldt-leverages-pressure-for-future-energy-storage/
50. 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 8, 4 (2024). (Theory)
49. Upendra Kumar#, Hyeon Woo Kim#, Sobhit Singh, Hyunseok Ko, and Sung Beom Cho, "Designing Pr-based Advanced Photoluminescent Materials using Machine Learning and Density Functional Theory," Journal of Materials Science 59, 1433-1447 (2024). (Theory; Machine Learning) #Co-first authors
48. Maruthi R, Sobhit Singh*, Sayandeep Ghosh, Mohindar S. Seehra, Bruno Weise, Wilfrid Prellier, and Subhash Thota*, "Magnetic Structure and Field-Induced Transitions in Triangular Spin-1 Antiferromagnet NiNb2O6: Observation of a Triple Point," Physical Review B 108, 224430 (2023). (Experiment+Theory)
47. Sobhit Singh*, and A. C. Garcia-Castro*, "Kagome KMn3Sb5 metal: Magnetism, lattice dynamics, and anomalous Hall conductivity," Physical Review B 108, 245143 (2023). (Theory)
46. Wenhui Hou, Ahmad Azizimanesh, Aditya Dey, Yufeng Yang, Wuxiucheng Wang, Chen Shao, Hui Wu, Hesam Askari, Sobhit Singh, and Stephen M. Wu*, "Strain engineering of vertical molybdenum ditelluride phase-change memristors," Nature Electronics 7, 8-16 (2024). (Experiment+Theory)
News & Media Highlights:
"Straining memory leads to new computing possibilities," by Luke Auburn (2023).
https://www.sciencedaily.com/releases/2023/11/231130121941.htm
https://scienmag.com/straining-memory-leads-to-new-computing-possibilities/
https://techxplore.com/news/2023-11-hybrid-phase-change-memristors-possibilities.html
https://bioengineer.org/straining-memory-leads-to-new-computing-possibilities/
https://www.innovationnewsnetwork.com/high-density-computing-memory-developed-by-scientists/40704/
45. Daniel Seleznev*, Sobhit Singh, John R. Bonini, Karin M. Rabe, and David Vanderbilt, "Cyclic Ferroelectric Switching and Quantized Charge Transport in CuInP2S6," Physical Review B Letters 108, L180101 (2023). (Theory)
44. Yao-Wen Yeh, Sobhit Singh*, Guangming Cheng*, Nan Yao, Karin M. Rabe, David Vanderbilt, Philip E. Batson, Long Pan, Guofeng Xu, Shiyou Xu*, "Differentiating the bonding states in calcium carbonate polymorphs by low-loss electron-energy-loss spectroscopy," Acta Materialia 257, 119191 (2023). (Experiment+Theory)
43. Aditya Dey# *, Shoieb Ahmed Chowdhury#, Tara Peña, Sobhit Singh, Stephen M. Wu, and Hesam Askari, "An atomistic insight into moiré reconstruction in twisted bilayer graphene beyond the magic angle," ACS Applied Engineering Materials 1, 3, 970–982 (2023). (Theory) #Co-first authors
42. Sobhit Singh*, and Mohindar S. Seehra*, "Testing the validity of the core-shell-surface layer model on the size dependence of effective magnetic anisotropy in magnetic nanoparticles," Frontiers in Materials (Quantum Materials) 9:1050600 (2022). (Theory)
41. Shang Ren*, Hongbin Yang, Sobhit Singh, Philip E. Batson, Eric L. Garfunkel, and David Vanderbilt, "Electronic structure of Humble defects in Ge and Ge0.8Si0.2," Physical Review B 106, 155302 (2022). (Experiment+Theory)
40. Hongbin Yang*, Shang Ren, Sobhit Singh, Emily M. Turner, Kevin S. Jones, Philip E. Batson, David Vanderbilt, and Eric Garfunkel*, "Humble planar defects in SiGe nanopillars," Physical Review B 106, 054114 (2022). (Experiment+Theory)
=========================================== Pre-Rochester (before July 2022) ============================================
39. 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)
38. Bishnu Karki#, Bishnu Prasad Belbase#, Gang Bahadur Acharya, Sobhit Singh*, and Madhav Prasad Ghimire*, "Pressure-induced creation and annihilation of Weyl points in Td-Mo0.5W0.5Te2 and 1T"-Mo0.5W0.5Te2," Physical Review B 105, 125138 (2022). (Theory) #Co-first authors
37. Shiyu Fan#, Sobhit Singh#, Xianghan Xu, Kiman Park, Yubo Qi, Sang-Wook Cheong, David Vanderbilt, Karin M. Rabe*, and Janice L. Musfeldt*, "Vibrational fingerprints of ferroelectric HfO2," npj Quantum Materials 7, 32 (2022). (Experiment+Theory) #Co-first authors
36. Sabine N. Neal, Sobhit Singh, Xiaochen Fang, Choongjae Won, Fei-ting Huang, Sang-Wook Cheong, Karin M. Rabe, David Vanderbilt, and Janice L. Musfeldt*, "Vibrational properties of CuInP2S6 across the ferroelectric transition," Physical Review B 105, 075151 (2022). (Experiment+Theory)
35. Pedram Tavadze*, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, and Aldo H. Romero*, "Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling," npj Computational Materials 7:182 (2021). (Theory)
34. Yao-Wen Yeh*, Sobhit Singh*, David Vanderbilt, and Philip E. Batson, "Polarization Selectivity of Aloof-Beam Electron Energy-Loss Spectroscopy in One-Dimensional ZnO Nanorods," Physical Review Applied 16, 054009 (2021). (Experiment+Theory)
33. Hongbin Yang, Shang Ren, Emily Turner, Sobhit Singh, Kevin Jones, Philip Batson, David Vanderbilt, and Eric Garfunkel, "A new planar defect in SiGe nanopillars," Microscopy and Microanalysis, 27 (S1), 1948-1949 (2021). (Experiment + Theory)
32. Prativa Pramanik#, Sobhit Singh*,#, Mouli Roy Chowdhury, Sayandeep Ghosh, Vasant Sathe, Karin M. Rabe, David Vanderbilt, Mohindar S. Seehra, and Subhash Thota*, "Lattice dynamics and magnetic exchange interactions in GeCo2O4, a normal spinel with S = 1/2 pyrochlore lattice," Physical Review B 104, 014433 (2021). (Experiment + Theory) #Co-first authors
31. 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)
30. 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)
29. Xianghan Xu, Fei-Ting Huang, Yubo Qi, Sobhit Singh, Karin M. Rabe, Dimuthu Obeysekera, Junjie Yang, Ming-Wen Chu, and Sang-Wook Cheong*, "Kinetically-stabilized Ferroelectricity in Bulk Single-crystalline HfO2:Y without Wake-up Effects," Nature Materials 20, 826-832 (2021). (Experiment + Theory)
News & Media Highlights:
"Ferroelectricity in bulk hafnia," by Thomas Mikolajick and Uwe Schroeder; Nature Materials (NEWS & VIEWS) 20, pages 718–719 (2021).
"Innovative Ferroelectric Material Could Enable Next-Generation Memory Devices," DOE / Basic Energy Sciences NEWS
28. Sayandeep Ghosh, Sobhit Singh, Debashish Das, Subhradip Ghosh, Pankaj Mishra, and Subhash Thota*, "Tailoring the Electronic Structure and Magnetic Properties of Pyrochlore Co2Ti1-xGexO4: A GGA+U Ab-initio Study," Journal of Physics: Condensed Matter, 33, 145504 (2021). (Theory)
27. 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)
26. 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)
25. Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz, and Aldo H Romero*, "PyProcar: A Python library for electronic structure pre/post-processing," Computer Physics Communications 251, 107080 (2020). (Computer Program in Physics)
24. Sobhit Singh*, Zeila Zanolli, Maximilian Amsler, Brahim Belhadji, Jorge O. Sofo, Matthieu J. Verstraete, and Aldo H. Romero*, "Low-energy phases of Bi monolayer predicted by structure search in two dimensions," The Journal of Physical Chemistry Letters 10, 7324-7332 (2019). (Theory)
23. Xiaoran Liu*, Sobhit Singh, Brian J. Kirby, Zhicheng Zhong, Yanwei Cao, Banabir Pal, Mikhail Kareev, Srimanta Middey, John W. Freeland, Padraic Shafer, Elke Arenholz, David Vanderbilt, and Jak Chakhalian, "Emergent magnetic state in (111)-oriented quasi-two-dimensional spinel oxides," Nano Letters 19, 12, 8381-8387 (2019). (Experiment + Theory)
22. Fei-Ting Huang, Seong Joon Lim, Sobhit Singh, Jinwoong Kim, Jae-Wook Kim, Karin M. Rabe, David Vanderbilt, and Sang-Wook Cheong*, "Polar and Phase Domain Walls in Weyl Semimetallic MoTe2: New Paradigm for Topological Interfacial States," Nature Communications 10, 4211 (2019). (Experiment + Theory)
21. Georg W. Winkler, Sobhit Singh, and Alexey A. Soluyanov*, "Topology of Triple-Point Metals," INVITED TOPICAL REVIEW: Chinese Physics B 28 (7): 077303 (2019). (Theory)
20. Saeed Yousefi Sarraf, Sobhit Singh, Andrés Camilo Garcia-Castro, Robbyn Trappen, Navid Mottaghi, Guerau B Cabrera, Chih-Yeh Huang, Shalini Kumari, Ghadendra Bhandari, Alan D Bristow, Aldo H Romero, and Mikel B Holcomb*, "Surface recombination in ultra-fast carrier dynamics of perovskite oxide La0.7Sr0.3MnO3 thin films," ACS Nano 13, 3, 3457 (2019). (Experiment + Theory)
19. Saeed Yousefi Sarraf, Sobhit Singh, Andrés Camilo Garcia-Castro, Robbyn Trappen, Navid Mottaghi, Guerau B Cabrera, Chih-Yeh Huang, Shalini Kumari, Ghadendra Bhandari, Alan D Bristow, Aldo H Romero, and Mikel B Holcomb*, "Ultra-Fast Phenomena in Perovskite Oxide La0.7Sr0.3MnO3 thin films,"In Frontiers in Optics + Laser Science APS/DLS, The Optical Society (Optical Society of America, 2019), paper JTu4A.39 (2019). (Experiment + Theory)
18. Sayandeep Ghosh, Sobhit Singh, Deep Chandra Joshi, Prativa Pramanik, Subhradip Ghosh, Pankaj Kumar Mishra, and Subhash Thota*, "Role of dilution on the electronic structure and magnetic ordering of spinel cobaltites," Physical Review B 98, 235119 (2018). (Experiment + Theory)
17. 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)
16. Sobhit Singh*, Camilo Espejo, and Aldo H. Romero*, "Structural, electronic, vibrational, and elastic properties of graphene/MoS2 bilayer heterostructures," Physical Review B 98, 155309 (2018). (Theory)
15. R. Trappen, A. C. Garcia-Castro, Vu Thanh Tra, Chih-Yeh Huang, W. Ibarra-Hernandez, J. Fitch, Sobhit Singh, J. Zhou, G. Cabrera, Ying-Hao Chu, James M. LeBeau, A. H. Romero, and M. B. Holcomb*, "Electrostatic potential and valence modulation in La0.7Sr0.3MnO3 thin films," Scientific Reports 8, 14313 (2018). (Experiment + Theory)
14. Prativa Pramanik, Sobhit Singh, Deep Chandra Joshi, Ayan Mallick, Kelly Pisane, Aldo H Romero, Subhash Thota* and M. S. Seehra*, "Cubic phase stability, optical and magnetic properties of Cu-stabilized zirconia nanocrystals," Journal of Physics D: Applied Physics 51 (22), 225304 (2018). (Experiment + Theory)
13. Sobhit Singh*, Irais Valencia-Jaime, Olivia Pavlic, and Aldo H. Romero, "Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling," Physical Review B 97, 054108 (2018). (Theory)
12. 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)
11. Cecil N. M. Ouma*, Sobhit Singh*, K. O. Obodo, G. O. Amolo, and Aldo H. Romero*, "Controlling the magnetic and optical response of MoS2 monolayer by lanthanide substitutional doping: a first-principles study," Physical Chemistry Chemical Physics 19, 25555-25563 (2017). (Theory)
10. 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)
9. P. Pramanik, S. Thota*, Sobhit Singh, D. C. Joshi, B. Weise, A. Waske, and Mohindar S. Seehra*, "Effects of Cu doping on the electronic structure and magnetic properties of MnCo2O4 nanocrystals," Journal of Physics: Condensed Matter 29, 425803 (2017). (Experiment)
8. Sobhit Singh, Kelly L. Pisane, and Mohindar S. Seehra*, "A core-shell-surface layer model to explain the size dependence of effective magnetic anisotropy in magnetic nanoparticles," IEEE 17th International Conference on Nanotechnology (IEEE-NANO), p. 1014 (2017). (Experiment)
7. Kelly L. Pisane, Sobhit Singh, and Mohindar S. Seehra*, "Unusual enhancement of effective magnetic anisotropy with decreasing particle size in maghemite nanoparticles," Applied Physics Letters 110, 22, 222409 (2017). (Experiment)
6. Olivia Pavlic*, Wilfredo Ibarra-Hernandez, Irais Valencia-Jaime, Sobhit Singh, Guillermo Avendaño-Franco, Dierk Raabe and Aldo H. Romero, "Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations," Journal of Alloys and Compounds 691, 15-25 (2017). (Theory)
5. 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)
4. Sobhit Singh*, Wilfredo Ibarra-Hernández, Irais Valencia-Jaime, Guillermo Avendaño-Franco, and Aldo H. Romero*, "Investigation of novel crystal structures of Bi-Sb binaries predicted using the minima hopping method," Physical Chemistry Chemical Physics 18 (43), 29771-29785 (2016). (Theory)
3. Kelly L. Pisane, Sobhit Singh, and Mohindar S. Seehra*, "Synthesis, structural characterization and magnetic properties of Fe/Pt core-shell nanoparticles," Journal of Applied Physics 117, 17D708 (2015). (Experiment)
2. Subhash Thota*, A. Ansari, Sobhit K. Singh, Ayan Mallick, and J. Kumar, "Phase evaluation and optical studies of cubic MnxZr1-xO2 and CoyZr1-yO2 nanocrystals," AIP Conference Proceedings 1536, 113 (2013). (Experiment)
1. Subhash Thota*, Ayan Mallick, and Sobhit K. Singh, "The role of surface effects on the optical behavior of nanocrystalline NiO," AIP Conference Proceedings 1536, 521 (2013). (Experiment)