相关论文: Coarse grained Density Functional theory of order-…

We present the first correlated-electron theory of metamagnetism in strongly anisotropic antiferromagnets. Quantum-Monte-Carlo techniques are used to calculate the field vs. temperature phase diagram of the infinite-dimensional Hubbard…

We present a theory of the metal-insulator transition in a disordered two-dimensional electron gas. A quantum critical point, separating the metallic phase which is stabilized by electronic interactions, from the insulating phase where…

The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

Zero-temperature or quantum phase transitions in itinerant electronic systems both with and without quenched disordered are discussed. Phase transitions considered include, the ferromagnetic transition, the antiferromagnetic transition, the…

We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

A detailed study of the paramagnetic to ferromagnetic phase transition in the one-band Hubbard model in the presence of binary alloy disorder is presented. The influence of the disorder (with concentration $x$ and $1-x$ of the two alloy…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

This review gives an overview of the quantum phase transition (QPT) problem in metallic ferromagnets, discussing both experimental and theoretical aspects. These QPTs can be classified with respect to the presence and strength of quenched…

We study ground state and finite temperature properties of disordered heavy fermion metals by using a generalization of dynamical mean field theory which incorporates Anderson localization effects. The emergence of a non-Fermi liquid…

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…

Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces, which disturb their…

Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…

The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…

Magnetic and electric properties of the Hubbard model with binary alloy disorder are studied within the dynamical mean--field theory. A paramagnet--ferromagnet phase transition and a Mott--Hubbard metal--insulator transition are observed…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…

Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…

We introduce the first bold diagrammatic Monte Carlo approach to deal with polaron problems at finite density non-perturbatively, i.e., by including vertex corrections to high orders. Using Holstein model on a square lattice as a…