Related papers: Special quasirandom structure in heterovalent ioni…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
The potential of decays of mesons containing heavy quarks [including $B$ mesons and the $\Upsilon(1S)$] for producing final states of matter with unusual quark configurations, such as $q q \bar q \bar q$ or $q q q q \bar q$, is…
Group IV alloys have been long viewed as homogeneous random solid solutions since they were first perceived as Si-compatible, direct-band-gap semiconductors 30 years ago. Such a perception underlies the understanding, interpretation and…
Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A substitutional random alloy manifests a distribution of…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure…
The quasiparticle scattering interference (QSI) is intimately related to the nature of the quasiparticle and of its interplay with a variety of electronic orders and superconductivity. Here starting from the microscopic octet scattering…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
Quasicrystals remain among the most intriguing materials in physics and chemistry. Their structure results in many unusual properties including anomalously low friction as well as poor electrical and thermal conductivity but it also…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
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…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
The concept of structural invariance previously introduced by the authors is used to argue that the connection between random matrix theory and quantum systems with a chaotic classical counterpart is in fact largely exact in the…
Hybrid superconductor-semiconductor nanostructures are a central component for research spanning condensed matter physics and quantum information processing. Continued progress relies critically on the ability to characterize, control, and…
Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…
In the computation of the material properties of random alloys, the method of "special quasirandom structures" attempts to approximate the properties of the alloy on a finite volume with higher accuracy by replicating certain statistics of…
The interaction of electrons with a periodic potential of atoms in crystalline solids gives rise to band structure. The band structure of existing materials can be measured by photoemission spectroscopy and accurately understood in terms of…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
We present a model of fast hadronization of constituent quark matter in relativistic heavy ion collisions based on rate equations and capture cross sections in non-relativistic potential. We utilize a thermodynamically consistent approach…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…