Related papers: Correlated Band Structure of a Transition Metal Ox…
In this paper, we present a piezo-metastructure shunted with bistable circuits to achieve adaptive nonreciprocal elastic wave transmission. Static properties of the bistable circuit are first investigated, followed by numerical…
In this paper we solve the Cattaneo-Vernotte Equation for a periodic heterostructure made of alternate layers of different materials. The solutions describe thermal waves traveling in a periodic system, and it allows us to introduce the…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
The non-equilibrium boron nitride (BN) phase of zinc oxide (ZnO) has been reported for thin films and nanostructures, however, its properties are not well understood due to a persistent controversy that prevents reconciling experimental and…
Piezoelectric elastic metamaterials offer the ability to overcome the fixed, narrow bandwidth characteristics of passive elastic metamaterials. Interesting ultrasonic band gaps exist in piezoelectric plate metamaterials with periodic…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
In this work we explore the performance of a recently derived many-body effective energy theory for the calculation of photoemission spectra in the regime of strong electron correlation. We apply the theory to paramagnetic MnO, FeO, CoO,…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
Oxide heterostructures allow for detailed studies of 2D electronic transport phenomena. Herein, different facets of magnetotransport in selected spin-orbit-coupled systems are analyzed and characterized by their single-band and multiband…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
The band offsets for nine heterojunctions between titanates, zirconates, and niobates with the cubic perovskite structure were calculated from first principles. The effect of strain in contacting oxides on their energy structure, many-body…
Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…