Related papers: VO2: A Novel View from Band Theory
Many strongly correlated transition metal oxides exhibit a metal-insulator transition (MIT), the manipulation of which is essential for their application as active device elements. However, such manipulation is hindered by lack of…
The aim of the present paper is to present a versatile scheme for the computation of optical properties of solids, with particular emphasis on realistic many-body calculations for correlated materials. Geared at the use with localized basis…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
Pristine vanadium dioxide (VO2), an insulator-to-metal transition (IMT) material, is grown via furnace oxidation followed by rapid thermal annealing with forming gas (5%H2/95%N2) which reduces surface over-oxides such as V2O5 formed during…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
In recent years, vanadium oxides have gained immense attention in the field of energy storage devices due to their low-cost, layered structure and multi-valency despite their limited electrical conductivity and lower structural stability.…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
Vanadium dioxide (VO$_2$) undergoes a metal-insulator transition (MIT) at 340 K with the structural change between tetragonal and monoclinic crystals as the temperature is lowered. The conductivity $\sigma$ drops at MIT by four orders of…
The electronic structure of vanadium sesquioxide in its different phases has been calculated using the screened exchange (sX) hybrid functional. The hybrid functional reproduces the electronic properties of all three phases, the…
We report on the first demonstration of femtosecond xray absorption spectroscopy. Our experiments are made possible by the use of broadly tunable bending-magnet radiation from laser-sliced electron bunches within a synchrotron storage ring.…
VO2 is well known for its dual phase transitions; electrical as well as structural, at a single temperature of 340K. The low temperature structural phases of VO2 are different from its high temperature counterpart by means of structural…
This study presents a polarization-insensitive ultra-broadband terahertz metamaterial absorber based on vanadium dioxide (VO2) and evaluates machine learning methods for predicting its absorption performance. The structure consists of a VO2…
We use polarization- and temperature-dependent x-ray absorption spectroscopy, in combination with photoelectron microscopy, x-ray diffraction and electronic transport measurements, to study the driving force behind the insulator-metal…
The physics of moir'e superlattices and the resulting formation of mini-bands in van der Waals materials have opened up an exciting new field in condensed matter physics. These systems exhibit a rich phase diagram of novel physical…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
We investigated the inhomogeneous electronic properties at the surface and interior of VO_{2} thin films that exhibit a strong first-order metal-insulator transition (MIT). Using the crystal structural change that accompanies a VO_{2} MIT,…
Vanadium dioxide (${\rm VO}_2$) is a phase change material (PCM) that exhibits a large change in complex refractive index on the order of unity upon switching from its dielectric to its metallic phase. Although this property is key for the…