Related papers: Band structure diagram paths based on crystallogra…
The conventional classification of direct band-gap semiconductors relies on point-like extrema in momentum space. Here, we introduce the concept of domain-direct band gaps, where the conduction-band minimum (CBM) and valence-band maximum…
The bulk band structure of the topological insulator \sbte~ is investigated by angle-resolved photoemission spectroscopy. Of particular interest is the dispersion of the uppermost valence band with respect to the topological surface state…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
In this paper we describe an application of the finite difference method to obtain the transverse magnetic photonic band gap diagram of a photonic crystal. The strategy of this method is to formulate the Maxwell equations in finite…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…
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,…
We study the emergence of non-Hermitian band topology in a two-dimensional metal with planar spiral magnetism due to a momentum-dependent relaxation rate. A sufficiently strong momentum dependence of the relaxation rate leads to exceptional…
When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing…
PtBi2 with a layered trigonal crystal structure was recently reported to exhibit an unconventional large linear magnetoresistance, while the mechanism involved is still elusive. Using high resolution angle-resolved photoemission…
We study the electronic structure of multilayer graphenes with a mixture of Bernal and rhombohedral stacking and propose a general scheme to understand the electronic band structure of an arbitrary configuration. The system can be viewed as…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
We have performed high-resolution angle-resolved photoemission spectroscopy of ternary pnictide CaAuAs which is predicted to be a three-dimensional topological Dirac semimetal (TDS). By accurately determining the bulk-band structure, we…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
The LnSbTe (Ln = Lanthanides) family, like isostructural ZrSiS type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we…
A VO2 single-crystal has been subject of a combined investigation by high resolution XPS, x-ray emission spectroscopy with electron and energy-selective x-ray excitation (V L-alpha, V K-beta-5- and O K-alpha emission) and x-ray absorption…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
A method is introduced to analyze the degeneracy properties of the band structure of a photonic crystal making use of the super cells. The band structure associated with a super cell of a photonic crystal has degeneracies at the edge of the…