Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe2

Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted transition metal dichalcogenide (TMD) homo- and heterobilayers that are obtained by combining MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$ monolayers, and show how flat band properties depend on the chemical composition of the bilayer as well as its twist angle. We determine the relaxed atomic structure of the twisted bilayers using classical force fields and calculate the electronic band structure using a tight-binding model parametrized from first-principles density-functional theory. We find that the highest valence bands in these systems can derive either from $\Gamma$-point or $K$/$K'$-point states of the constituent monolayers. For homobilayers, the two highest valence bands are composed of monolayer $\Gamma$-point states, exhibit a graphene-like dispersion and become flat as the twist angle is reduced. The situation is more complicated for heterobilayers where the ordering of $\Gamma$-derived and $K$/$K'$-derived states depends both on the material composition and also the twist angle. In all systems, qualitatively different band structures are obtained when atomic relaxations are neglected

Outcomes from deep brain stimulation targeting subthalamic nucleus and caudal zona incerta for Parkinson's disease.

Both subthalamic nucleus (STN) and caudal zona incerta (cZI) have been implicated as the optimal locus for deep brain stimulation (DBS) in Parkinson's disease (PD). We present a retrospective clinico-anatomical analysis of outcomes from DBS targeting both STN and cZI. Forty patients underwent bilateral DBS using an image-verified implantable guide tube/stylette technique. Contacts on the same quadripolar lead were placed in both STN and cZI. After pulse generator programming, contacts yielding the best clinical effect were selected for chronic stimulation. OFF-medication unified PD rating scale (UPDRS) part III scores pre-operatively and ON-stimulation at 1-2 year follow up were compared. Active contacts at follow-up were anatomically localised from peri-operative imaging. Overall, mean UPDRS part III score improvement was 55 ± 9% (95% confidence interval), with improvement in subscores for rigidity (59 ± 13%), bradykinesia (58 ± 13%), tremor (71 ± 24%) and axial features (36 ± 19%). Active contacts were distributed in the following locations: (1) within posterior/dorsal STN (50%); (2) dorsal to STN (24%); (3) in cZI (21%); and (4) lateral to STN (5%). When contacts were grouped by location, no significant differences between groups were seen in baseline or post-operative improvement in contralateral UPDRS part III subscores. We conclude that when both STN and cZI are targeted, active contacts are distributed most commonly within and immediately dorsal to STN. In a subgroup of cases, cZI contacts were selected for chronic stimulation in preference. Dual targeting of STN and cZI is feasible and may provide extra benefit compared with conventional STN DBS is some patients

Outcomes from deep brain stimulation targeting subthalamic nucleus and caudal zona incerta for Parkinson's disease.

Both subthalamic nucleus (STN) and caudal zona incerta (cZI) have been implicated as the optimal locus for deep brain stimulation (DBS) in Parkinson's disease (PD). We present a retrospective clinico-anatomical analysis of outcomes from DBS targeting both STN and cZI. Forty patients underwent bilateral DBS using an image-verified implantable guide tube/stylette technique. Contacts on the same quadripolar lead were placed in both STN and cZI. After pulse generator programming, contacts yielding the best clinical effect were selected for chronic stimulation. OFF-medication unified PD rating scale (UPDRS) part III scores pre-operatively and ON-stimulation at 1-2 year follow up were compared. Active contacts at follow-up were anatomically localised from peri-operative imaging. Overall, mean UPDRS part III score improvement was 55 ± 9% (95% confidence interval), with improvement in subscores for rigidity (59 ± 13%), bradykinesia (58 ± 13%), tremor (71 ± 24%) and axial features (36 ± 19%). Active contacts were distributed in the following locations: (1) within posterior/dorsal STN (50%); (2) dorsal to STN (24%); (3) in cZI (21%); and (4) lateral to STN (5%). When contacts were grouped by location, no significant differences between groups were seen in baseline or post-operative improvement in contralateral UPDRS part III subscores. We conclude that when both STN and cZI are targeted, active contacts are distributed most commonly within and immediately dorsal to STN. In a subgroup of cases, cZI contacts were selected for chronic stimulation in preference. Dual targeting of STN and cZI is feasible and may provide extra benefit compared with conventional STN DBS is some patients

First-principles study on the origin of large thermopower in hole-doped LaRhO3 and CuRhO2

Based on first-principles calculations, we study the origin of the large thermopower in Ni-doped LaRhO3 and Mg-doped CuRhO2. We calculate the band structure and construct the maximally localized Wannier functions from which a tight binding Hamiltonian is obtained. The Seebeck coefficient is calculated within the Boltzmann's equation approach using this effective Hamiltonian. For LaRhO3, we find that the Seebeck coefficient remains nearly constant within a large hole concentration range, which is consistent with the experimental observation. For CuRhO2, the overall temperature dependence of the calculated Seebeck coefficient is in excellent agreement with the experiment. The origin of the large thermopower is discussed.Comment: 7 pages, to be published J. Phys.: Cond. Matt., Proc. QSD 200

The Antiquity of the Avesta

Paper read before the Bombay Branch of the Royal Asiatic Society, read 26th June 1896. Dr. Gerson Da Cunha in the Chair

Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure

Low-Energy Effective Hamiltonian and the Surface States of Ca_3PbO

The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation reveals that the bands crossing the Fermi energy originate from the three Pb-p orbitals and three Ca-dx2y2 orbitals. Taking these Pb-p and Ca-dx2y2 orbitals as basis wave functions, a tight-binding model is constructed. With the appropriate choice of the hopping integrals and the strength of the spin-orbit coupling, the constructed model sucessfully captures important features of the band structure around the Fermi energy obtained in the first-principles calculation. By applying the suitable basis transformation and expanding the matrix elements in the series of the momentum measured from a Dirac point, the low-energy effective Hamiltonian of this model is explicitely derived and proved to be a Dirac Hamiltonain. The origin of the mass term is also discussed. It is shown that the spin-orbit coupling and the orbitals other than Pb-p and Ca-dx2y2 orbitals play important roles in making the mass term finite. Finally, the surface band structures of Ca_3PbO for several types of surfaces are investigated using the constructed tight-binding model. We find that there appear nontrivial surface states that cannot be explained as the bulk bands projected on the surface Brillouin zone. The relation to the topological insulator is also discussed.Comment: 11 page