Ab initio Fermi surface calculation for charge-density wave instability in transition metal oxide bronzes
Résumé
Ab initio calculation was carried out of the bronze with the smallest unit cell: the m = 4 member of the MPTBp's (P4W8O32). The calculation was performed using the density functional theory (DFT). The results confirm the hidden nesting mechanism proposed for the charge density wave transitions in this bronze material.
Mots clés
- X ray scattering
- Angle resolved photoemission spectroscopy
- Charge density wave instability
- Density functional theory
- Transition metal oxide bronzes
- Fermi surface
- Transition metal compounds
- Probability density function
- Fermi level
- Electronic structure
- Electric conductivity
- Degrees of freedom (mechanics)
- Anisotropy