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Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

Due to their versatile composition and customizable properties, A$_2$BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of…

In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…

Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Magnetostriction, the anisotropic spatial deformation, is a hallmark of dipolar gases with strong long-range interactions, yet it poses a challenge for in-situ characterization. Here, we observe a magnetostriction crossover from the…

Using first-principles calculations, we study the magnetism of 5d transition-metal atomic junctions including structural relaxations and spin-orbit coupling. Upon stretching monatomic chains of W, Ir, and Pt suspended between two leads, we…

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has…

The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…

Nearly magnetic metals often have layered lattice structures, consisting of coupled planes. In such a situation, physical properties will display, upon decreasing temperature or energy, a dimensional crossover from two-dimensional (2d) to…

We describe a new implementation of magnetic collider for investigating cold collisions between ultracold atomic clouds in different spin states, and we use this to investigate scattering involving both even and odd order partial waves. Our…

We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…

Soft X-ray magnetic vector tomography has been used to visualize with unprecedented detail and solely from experimental data the 3D magnetic configuration of a ferrimagnetic Gd12Co88/Nd17Co83/Gd24Co76 multilayer with competing anisotropy,…

We classify the magnetic ground states of a 2D lattice of localized magnetic moments which are coupled to a superconducting substrate with Rashba-spin-orbit coupling. We discover a rich magnetic phase diagram with surprisingly complex…

Gaining control of the building blocks of magnetic materials and thereby achieving particular characteristics will make possible the design and growth of bespoke magnetic devices. While progress in the synthesis of molecular materials, and…

Two-dimensional (2D) layered materials possess outstanding mechanical, electronic and optical properties, making them ideal materials for nanoelectromechanical applications. The recent discovery of 2D magnetic materials has promised a new…

A theoretical description is presented for low-temperature magnetic-field induced three-dimensional (3D) ordering transitions in strongly anisotropic quantum antiferromagnets, consisting of weakly coupled antiferromagnetic spin-1/2 chains…

We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…

We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic…

This paper proposes an efficient FDTD technique for determining electromagnetic fields interacting with a finite-sized 2D and 3D periodic structures. The technique combines periodic boundary conditions---modelling fields away from the edges…