Wannier–Koopmans method calculations for transition metal oxide band gaps

The widely used density functional theory (DFT) has a major drawback of underestimating the band gaps of materials. Wannier–Koopmans method (WKM) was recently developed for band gap calculations with accuracy on a par with more complicated methods. WKM has been tested for main group covalent semiconductors, alkali halides, 2D materials, and organic crystals. Here we apply the WKM to another interesting type of material system: the transition metal (TM) oxides. TM oxides can be classified as either with d0 or d10 closed shell occupancy or partially occupied open shell configuration, and the latter is known to be strongly correlated Mott insulators. We found that, while WKM provides adequate band gaps for the d0 and d10 TM oxides, it fails to provide correct band gaps for the group with partially occupied d states. This issue is also found in other mean-field approaches like the GW calculations. We believe that the problem comes from a strong interaction between the occupied and unoccupied d-state Wannier functions in a partially occupied d-state system. We also found that, for pseudopotential calculations including deep core levels, it is necessary to remove the electron densities of these deep core levels in the Hartree and exchange–correlation energy functional when calculating the WKM correction parameters for the d-state Wannier functions

Intense terahertz laser fields on a quantum dot with Rashba spin-orbit coupling

We investigate the effects of the intense terahertz laser field and the spin-orbit coupling on single electron spin in a quantum dot. The laser field and the spin-orbit coupling can strongly affect the electron density of states and can excite a magnetic moment. The direction of the magnetic moment depends on the symmetries of the system, and its amplitude can be tuned by the strength and frequency of the laser field as well as the spin-orbit coupling.Comment: 5 pages, 4 figures, to be published in J. Appl. Phy

Time-dependent Ginzburg-Landau model for light-induced superconductivity in the cuprate LESCO

Cavalleri and coworkers have discovered evidence of light-induced superconductivity and related phenomena in several different materials. Here we suggest that some features may be naturally interpreted using a time-dependent Ginzburg-Landau model. In particular, we focus on the lifetime of the transient state in La$_{1.675}$Eu$_{0.2}$Sr$_{0.125}$CuO$_4$ (LESCO$_{1/8}$), which is remarkably long below about 25 K, but exhibits different behavior at higher temperature.Comment: 5 pages, accepted by European Journal of Physics: Special Topic

Optical properties of 4 A single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations

The structural, electronic, and optical properties of 4 A single-walled carbon nanotubes (SWNTs) contained inside the zeolite channels have been studied based upon the density-functional theory in the local-density approximation (LDA). Our calculated results indicate that the relaxed geometrical structures for the smallest SWNTs in the zeolite channels are much different from those of the ideal isolated SWNTs, producing a great effect on their physical properties. It is found that all three kinds of 4 A SWNTs can possibly exist inside the Zeolite channels. Especially, as an example, we have also studied the coupling effect between the ALPO_4-5 zeolite and the tube (5,0) inside it, and found that the zeolite has real effects on the electronic structure and optical properties of the inside (5,0) tube.Comment: 9 pages, 6figure