Research Area
Quantum spin liquids are magnetic states in which strong quantum fluctuations prevent long-range magnetic order down to the lowest temperatures, leaving behind long-range entanglement and fractionalised excitations. The Kitaev honeycomb model provides one of the few exactly solvable routes to such a phase, and realising it demands materials with strongly bond-dependent, anisotropic exchange interactions. Our work searches for and characterises such materials — spin-orbit assisted Mott insulators built from 3d, 4d and 5d transition metal ions — by combining first-principles electronic structure calculations with model Hamiltonian and renormalization group analyses.
Publications in this area
Physical Review Research, 6, 043309 (2024)
Gu Q., Pandey S.K., Lin Y.
Physical Review B, 107, 115119 (2023)
Pandey S.K., Gu Q., Lin Y., Tiwari R., Feng J.
Computational Materials Science, 221, 112090 (2023)
Gu Q., Pandey S.K.
Other research areas
Developing efficient deep learning-based tight-binding approaches with ab initio accuracy for billion-atom-scale electronic simulations at finite temperatures.
Investigating cuprate analogues like AgF₂ using random phase approximation and fluctuation exchange to identify high-Tc unconventional superconductors.
Using dynamical mean-field theory (DMFT) to study how dynamic electronic correlation enhances orbital magnetization in layered materials.
Studying displacive topological phase transitions and hidden-order phases in Weyl semimetals via first-principles and effective theory.
Combining deep learning tight-binding Hamiltonians with non-equilibrium Green’s functions to simulate quantum transport in 2D materials at scale.