Los Alamos National Laboratory

Los Alamos National Laboratory

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Library of Models vs. Materials

Applications of TBM3 in model Hamiltonians and real materials


Effective Model

  • 2D honeycomb lattice for graphene  
  • Two-orbital model for iron-based superconductors
  • Classical spin model 
  • Hubbard model  
  • t-J model

Real Material

  • 2D materials: MoS2
  • Transition-metal oxides: SrFeO3 LaMnO3 BiFeO3 SrMnO3 SrTiO3
  • Heterostructures: (BiFeO3)1 / (LAMnO3)1
  • Helical magnets: MnSi MnGe

All calculations were performed with WIEN2k-14.2[1], wien2wannier interface 1.0[2], Wannier90-2.0[3]. The input files for the DFT-based tight-binding Hamiltonian construction are available in the TBM3 package.

[1] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Technische Universität Wien, Vienna, 2001).

[2] J. Kunes, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, K.Held, Comp.Phys.Commun. 181, 1888 (2010).

[3] Maximally localized Wannier functions: Theory and applications Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt Rev. Mod. Phys. 84, 1419 (2012).