Library of Models vs. Materials
Applications of TBM3 in model Hamiltonians and real materials
Contact
- Dr. Yuan-Yen Tai
- (505) 665-8413
- Dr. Hongchul Choi
- (505) 606-1934
- Dr. Jianxin Zhu
- (505) 667-2363
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).
