In condensed matter physics, a quantum spin liquid is a phase of matter that can be formed by interacting quantum spins in certain magnetic materials.

The novel concept has been realized in many quantum materials, such as:

  • 1T-TaS2 with triangular lattice.
  • Rb2Cu3SnF12 with Kagome.

My question is can we find materials with spin liquid properties just based on DFT calculations?


1 Answer 1


I suspect this would be very difficult to do with DFT. A spin liquid is a very subtle magnetic state and DFT, as a method, is not usually good at describing the magnetic states of a system. Spin liquids are fairly difficult to understand and characterize even using methods that are specialized for strongly-correlated magnetism (like DMRG or QMC).

Where DFT could be useful is in connecting those specialized simulations, like QMC or DMRG, to an actual material. For example, QMC might be able to tell you what exchange coupling constants are likely to give rise to a spin liquid, and then DFT could help you understand what materials are likely to closely match those coupling constants.


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