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The temperature dependent order parameter provides important information on the nature of magnetism. Using traditional methods to study this parameter in two-dimensional (2D) magnets remains difficult, however, particularly for insulating…
Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic…
The advent of computational statistical disciplines, such as machine learning, is leading to a paradigm shift in the way we conceive the design of new compounds. Today computational science does not only provide a sound understanding of…
The adaptive and surprising emergent properties of biological materials self-assembled in far-from-equilibrium environments serve as an inspiration for efforts to design nanomaterials and their properties. In particular, controlling the…
In recent decades, novel magnetism of $d$- and $f$-electron compounds has been discussed very intensively both in experimental and theoretical research fields of condensed matter physics. It has been recognized that those material groups…
We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
We have carried out an analysis of magnetic data in 69 uranium, 7 neptunium and 4 plutonium ferromagnets with the spin fluctuation theory developed by Takahashi (Y. Takahashi, J. Phys. Soc. Jpn. 55, 3553 (1986)). The basic and spin…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
The discovery of superconductivity in LaFeAsO introduced the ferropnictides as a major new class of superconducting compounds with critical temperatures second only to cuprates. The presence of magnetic iron makes ferropnictides radically…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…
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…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
An unconventional magnet may be mapped onto a simple ferromagnet by the existence of a high-symmetry point. Knowledge of conventional ferromagnetic systems may then be carried over to provide insight into more complex orders. Here we…
The ruthenium content of half-metallic Mn$_2$Ru$_x$Ga thin films, with a biaxially-strained inverse Heusler structure, controls the ferrimagnetism that determines their magnetic and electronic properties. An extensive study of…
The experimental realization of time dependent ultracold lattice systems has paved the way towards the implementation of new Hubbard-like Hamiltonians. We show that in a one dimensional two components lattice dipolar Fermi gas the…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
In a wide variety of materials, such as copper oxides, heavy fermions, organic salts, and the recently discovered iron pnictides, superconductivity is found in close proximity to a magnetically ordered state. The character of the proximate…
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise…