Related papers: Special quasirandom structure in heterovalent ioni…

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…

We study disordered quantum-well-based semiconductor superlattices where the disorder is intentional and short-range correlated. Such systems consist of quantum-wells of two different thicknesses randomly distributed along the growth…

Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of…

Expanding the library of self-assembled superstructures provides insight into the behavior of atomic crystals and supports the development of materials with mesoscale order. Here we build upon recent findings of soft matter quasicrystals…

Resonant X-ray scattering (RXS) has recently become an increasingly important tool for the study of ordering phenomena in correlated electron systems. Yet, the interpretation of the RXS experiments remains theoretically challenging due to…

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged…

Used for centuries to enhance mechanical properties of materials, solid solution strengthening (SSS) is a classical metallurgical method in which small amounts of impurity elements are added to a base metal. Developed for dilute alloys,…

A random overlap structure (ROSt) is a measure on pairs (X,Q) where X is a locally finite sequence in the real line with a maximum and Q a positive semidefinite matrix of overlaps intrinsic to the particles X. Such a measure is said to be…

I report a theoretical study of collective coherent quantum-mechanical oscillations in disordered superconducting quantum metamaterials (SQMs), i.e artificially fabricated arrays of interacting qubits (two-levels system). An unavoidable…

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

After providing a concise overview on quasicrystals and their discovery more than a quarter of a century ago, I consider the unexpected interplay between nanotechnology and quasiperiodic crystals. Of particular relevance are efforts to…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

A new class of self-similar ordered structures with non-crystallographic point symmetries is presented. Each of these structures, named superquasicrystals, is given as a section of a higher-dimensional "crystal" with recursive superlattice…

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…

Scaling properties of the quantum Hall metal-insulator transition are severely affected by finite size effects in small systems. Surprisingly, despite the narrow spatial range where probability structure functions exhibit multifractal…