相关论文: Special quasirandom structure in heterovalent ioni…

We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

Local, or short-range, order in disordered alloys is an important and exciting phenomenon which is quantified in electron, X-ray and neutron scattering experiments. It is discussed in many excellent reviews and books, as well as in the…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

Using quasipotential approach, we have studied exclusive semileptonic decays of heavy mesons with the account of relativistic effects. Due to more complete relativistic description of the $s$ quark more precise expressions for semileptonic…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

In this paper, a technique for constructing quasiperiodic structures is suggested, which allows one by the assigned matching to restore the atoms density distribution formula of a corresponding quasicrystal. The algorithm to restore the…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, $x_A=x_B=x_C=\tfrac{1}{3}$ and $x_A=\tfrac{1}{2}$, $x_B=x_C=\tfrac{1}{4}$, whose correlation…

Commensurability is of paramount importance in numerous strongly interacting electronic systems. In the Fractional Quantum Hall effect, a rich cascade of increasingly narrow plateaux appear at larger denominator filling fractions. Rich…

Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…

Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The…

We study, through a new perspective, a globally coupled map system that essentially interpolates between simple discrete-time nonlinear dynamics and certain long-range many-body Hamiltonian models. In particular, we exhibit relevant…

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…

A physical system exposes to us in a real space, while its description often refers to its reciprocal momentum space. A connection between them can be established by exploring patterns of quasiparticles interference (QPI), which is…

We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS) operator, which depends on the one-body density matrix, is…

Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO)…

Studies of large-scale structures in the Universe, such as superstructures or cosmic voids, have been widely used to characterize the properties of the cosmic web through statistical analyses. On the other hand, the 2-point correlation…

Quasi-crystals are aperiodic structures that present crystallographic properties which are not compatible with that of a single unit cell. Their revolutionary discovery in a metallic alloy, less than three decades ago, has required a full…

We present experimental evidence for the different mechanisms driving the fluctuations of the local density of states (LDOS) in disordered photonic systems. We establish a clear link between the microscopic structure of the material and the…

Scanning tunneling microscopy can provide a probe for the detailed study of quasiparticle states in high-Tc superconductors. We propose that it can also be used to acquire specific information about impurity-induced quasiparticle states and…