相关论文: BinPo: An open-source code to compute the band str…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We present an electronic structure calculation of the valence band for some II--VI binary/ternary alloy interfaces. We use the empirical tight-binding method and the surface Green's function matching method. For the ternary alloys we use…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…
We have measured the electronic structure of the two-dimensional electron system (2DES) found at the Al/SrTiO3 (Al/STO) and LaAlO3/SrTiO3 (LAO/STO) interfaces by means of laser angle resolved photoemission spectroscopy, taking advantage of…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
Knots and links represent a fundamental motif of non-local connectivity that permeates the physical sciences from string theory to protein folds. While spectral braiding has been explored in two-band non-Hermitian models across various…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…