Related papers: Oxide Heterostructures from a Realistic Many-Body …
Interfaces between dissimilar correlated oxides can offer devices with versatile functionalities. In that respect, manipulating and measuring novel physical properties of oxide heterointerfaces are highly desired. Yet, despite extensive…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Electrostatic gating provides a way to obtain key functionalities in modern electronic devices and to qualitatively alter materials properties. While electrostatic description of such gating gives guidance for related doping effects,…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
We propose a superlattice model to describe superconductivity in layered materials, such as the borocarbide families with the chemical formul\ae\ $RT_2$B$_2$C and $RT$BC, with $R$ being (essentially) a rare earth, and $T$ a transition…
Peridynamics provides a versatile tool for fracture modelling in materials where fracture pathways cannot be predicted beforehand, but must be envisaged as an emergent features of the deformation process. One class of materials where this…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
During the last decade, an increasing importance has been given to the feedback of mechanical stresses on the chemical diffusion and, further, on corrosion. Many works point the active role of stresses on the material ageing especially on…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
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…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Mott physics is at the root of a plethora of many-body quantum phenomena in quantum materials. Recently, the stacked or twisted structures of van der Waals (vdW) materials have emerged as a unique platform for realizing exotic correlated…
This review provides a summary of the rich physics expressed within SrTiO$_3$-based heterostructures and nanostructures. The intended audience is researchers who are working in the field of oxides, but also those with different backgrounds…
Low-dimensional metal halide perovskites provide exciting opportunities to fabricate new semiconductor materials. Semiconductor technology relies on electronic heterojunctions, and cost-efficient and flexible approaches to realize…
Oxides exhibiting metallic conduction are crucial for various applications, including fuel cells, battery electrodes, resistive and magnetoresistive materials, electrocatalysts, transparent conductors, and high-temperature superconductors.…
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 present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
Disordered hyperuniform (DHU) materials are an emerging class of exotic heterogeneous material systems characterized by a unique combination of disordered local structures and a hidden long-range order, which endow them with unusual…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
Interactions between many-body atomic systems in optical lattices and light in cavities induce long-range and correlated atomic dynamics beyond the standard Bose-Hubbard model, due to the global nature of the light modes. We characterise…