The LDA+DMFT Route to Identify Good Thermoelectrics

2009/01/01 by Karsten Held, K. Held, R. Arita +4 · 7 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Computer science #Density functional theory #Dynamical mean field theory #Engineering physics #Field (mathematics) #Figure of merit #Ideal (ethics) #Materials science #Mathematics #Nanotechnology #Optoelectronics #Physics #Physics of Superconductivity and Magnetism #Political science #Quantum mechanics #Statistical physics #Thermal Expansion and Ionic Conductivity #Thermoelectric effect #Thermoelectric materials #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1007/978-90-481-2892-1_9

published in NATO science for peace and security series. B, Physics and biophysics, 141-157 (Springer Nature (Netherlands)) · 17 pages, 9 figures; to be published in 'Properties and Applications of Thermoelectric Materials', editors V. Zlatic and A. Hewson

openalex publication_date 2009/01/01 · arxiv created 2009/03/17 · arxiv updated 2015/05/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

For technical applications thermoelectric materials with a high figure of merit are desirable, and strongly correlated electron systems are very promising in this respect. Since effects of bandstructure_and_ electronic correlations play an important role for getting large figure of merits, the combination of local density approximation_and_ dynamical mean field theory is an ideal tool for the computational materials design of new thermoelectrics as well as to help us understand the mechanisms leading to large figures of merits in certain materials. This conference proceedings provides for a brief introduction to the method and reviews recent results for LiRh₂O₄.

Citations

• Static versus dynamical mean-field theory of Mott antiferromagnets
• Hubbard model at infinite dimensions: Thermodynamic and transport properties
• Evidence for strong electronic correlations in the spectra ofSr2RuO4
• Quantum cluster theories
• Band Jahn-Teller Instability and Formation of Valence Bond Solid in a Mixed-Valent Spinel OxideLiRh2O4
• Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
• Electronic structure calculations using dynamical mean field theory
• Maximally-localized generalized Wannier functions for composite energy bands
• Self-Consistent Equations Including Exchange and Correlation Effects
• Good Thermoelectrics