Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential
Abstract
In this work, band gaps of the delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) are calculated by density functional theory (DFT) implemented with many-body perturbation theory (MBPT) based on quasiparticle self-consistent GW approximation (QPscGW) and with Tran-Blaha's modified Becke-Johnson functional (DFT-TB09). Their band gaps are explicitly improved from DFT within local density approximation (LDA). Their optical absorption spectra are also calculated by solving Bethe-Salpeter equation (BSE) that includes the electron-hole correlation effect; they show strong excitonic peaks.
- Publication:
-
Physical Review B
- Pub Date:
- September 2014
- DOI:
- 10.1103/PhysRevB.90.115150
- Bibcode:
- 2014PhRvB..90k5150T
- Keywords:
-
- 71.15.Mb;
- 71.15.Qe;
- 71.20.-b;
- 78.20.-e;
- Density functional theory local density approximation gradient and other corrections;
- Excited states: methodology;
- Electron density of states and band structure of crystalline solids;
- Optical properties of bulk materials and thin films