Related papers: Machine learning band gaps from the electron densi…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The entanglement spectrum provides crucial information about correlated quantum systems. We show that the study of the block-like nature of the reduced density matrix in number sectors and the partition dependence of the spectrum in finite…
It is shown that, for a Hamiltonian with a band structure, the half width of local spectral density of states, or strength function, is closely related to the width of the nonperturbative (NPT) parts of energy eigenfunctions. In the…
We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local density approximation for the correlation…
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 present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…
Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…
Complex periodic structures inherit spectral properties from the constituent parts of their unit cells, chiefly their spectral band gaps. Exploiting this intuitive principle, which is made precise in this work, means spectral features of…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
In this paper, we develop a framework to investigate the performances of different hybrid beamforming architectures for massive multiple input multiple output (MIMO) systems impaired by power amplifier (PA) nonlinearities. Indirect learning…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…