Journal
PHYSICAL REVIEW B
Volume 84, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.155119
Keywords
-
Funding
- Fonds der Chemischen Industrie (FCI)
- German Research Foundation (DFG) [MR 22/5-1, ME 2670/3-1]
- German Ministry of Education and Research (BMBF) [03X0511]
- European Comission [NMP.2010.2.5-1.263335]
Ask authors/readers for more resources
We present a rigorous bottom-up approach for the derivation of the electronic structure part of tight-binding (TB) models from density functional theory (DFT) calculations. The approach is based on a simultaneous optimization and projection of atomic-like orbitals on self-consistent DFT wave functions and is universally applicable to elements and compounds in arbitrary structural arrangements. The quality and transferability of the derived TB bond and overlap integrals are demonstrated for the examples of a covalent semiconductor (carbon), a transition metal (titanium), and a binary compound with mixed metallic-covalent bonding (TiC). The method can serve as a transparent and physically justified coarse-graining scheme for the construction of nonorthogonal and orthogonal TB total-energy models as well as the closely related bond-order potentials.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available