相关论文: The challenge of unravelling magnetic properties i…
Neutron and synchrotron resonant X-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in single crystal CeFeAsO. The RXMS of…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
We present a first principles implementation of the dynamic transverse magnetic susceptibility in the framework of linear response time-dependent density functional theory. The dynamic susceptibility allows one to obtain the magnon…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…
The purpose of this chapter is to discuss the main principles of superconductivity as a phenomenon, valid for every superconductor independently of its characteristic properties and material. The underlying mechanisms of superconductivity…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
Magnetic fields appear everywhere in the universe. From stars and galaxies, all the way to galaxy clusters and remote protogalactic clouds magnetic fields of considerable strength and size have been repeatedly observed. Despite their…
We present results of an {\it ab initio} density functional theory study of three bismuth-based multiferroics, BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$. We disuss differences in the crystal and electronic structure of the three…
The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho. The…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
Various topics concerning the entanglement of composite quantum systems are considered with particular emphasis concerning the strict relations of such a problem with the one of attributing objective properties to the constituents. Most of…
We examine the relevance of magneto-elastic coupling to describe the complex magnetic and structural behaviour of the different classes of the iron superconductors. We model the system as a two-dimensional metal whose magnetic excitations…
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…
The interface between the insulators LaAlO$_3$ and SrTiO$_3$ accommodates a two-dimensional electron liquid (2DEL) -- a high mobility electron system exhibiting superconductivity as well as indications of magnetism and correlations. While…
We report a first principles, self-consistent, all electron, linear combination of Gaussian orbitals (LCGO) calculation of a comprehensive collection of magneto-optical properties of nickel and iron based on density functional theory. Among…