Related papers: On the electronic structure of CaCuO2 and SrCuO2
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
In a recent work [M. Jiang, M. Moeller, M. Berciu, and G. A. Sawatzky, Phys. Rev. B \textbf{101}, 035151 (2020)], the authors solved a model with a Cu impurity in an O-2p band as an approximation to the local electronic structure of a hole…
The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural…
The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In…
By strictly adhering to the microscopic theory of composite fermions (CFs) for the Landau-level filling fractions \nu_e = p/(2 p + 1), we reproduce, with remarkable accuracy, the surface-acoustic-wave (SAW)-based experimental results by…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Recently, layered copper chalcogenides Cu2X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric (TE) performance, which is partly due to the superionic behavior of mobile Cu ions, making these…
Band structure calculations have been used to identify the different bands contributing to the polarisation-dependent photoemission spectra of the undoped model cuprate Sr$_2$CuO$_2$Cl$_2$ at the high-symmetry points of the CuO$_2$ plane…
The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this…
The interplay between structural and electronic degrees of freedom in complex materials is the subject of extensive debate in physics and materials science. Particularly interesting questions pertain to the nature and extent of…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
This paper presents a six-band k.p theory for wurtzite semiconductor nanostructures with cylindrical symmetry. Our work extends the formulation of Vahala and Sercel [Physical Review Letters 65, 239 (1990)] to the Rashba-Sheka-Pikus…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
We investigated the electronic structures of the bandwidth-controlled ruthenates, Y$_{2}$Ru$_{2}$O$_{7}$, CaRuO$_{3}$, SrRuO$_{3}$, and Bi$_{2}$Ru$% _{2}$O$_{7}$, by optical conductivity analysis in a wide energy region of 5 meV $\sim $ 12…
Fluctuating superconductivity - vestigial Cooper pairing in the resistive state of a material - is usually associated with low dimensionality, strong disorder or low carrier density. Here, we report single particle spectroscopic,…
We present calculations for the temperature-dependent electronic structure of the ferromagnetic semiconductor EuS. A combination of a many-body evaluation of a multiband Kondo-lattice model and a first-principles T=0--bandstructure…
By strictly adhering to the microscopic theory of composite fermions for the Landau-level filling fractions nu_e = p/(2 p + 1), we reproduce, with remarkable accuracy, the surface-acoustic-wave (SAW)-based experimental results by Willett…