Related papers: Understanding Magnetic Properties of Actinide-Base…
In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that…
CoPt or FePt equiatomic alloys order according to the tetragonal L10 structure which favors their strong magnetic anisotropy. Conversely magnetism can influence chemical ordering. We present here {\it ab initio} calculations of the…
Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…
The research landscape of magnetism has been recently enriched by the discovery of altermagnetism. It is an unconventional phase of matter characterized by a d-wave (or higher even-parity-wave) collinear compensated spin ordering, which…
We study the spin-dependent electronic structure of UTe and UT_{2}Si_{2} (T=Cu and Mn) compounds with a combination of x-ray magnetic circular dichroism measurements and first principle calculations. By exploiting the presence of sizable…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce…
We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its…
Complex magneto structural behaviour of rare rich intermetallic Tb$_3$Co is reported in this study. Below the 84K (T$_N$), it undergoes a first order magnetic transition 72K confirmed from specific heat and magnetization measurements.…
Despite more than half a century of studies in heavy-fermion compounds, a full understanding of the various possible magnetic ordering phenomena is still far from complete. Some heavy-fermion materials show so-called hidden-order phases,…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
We examine the relevance of several major material-dependent parameters to the magnetic softness in iron-base superconductors by first-principles electronic structure analysis of their parent compounds. The results are explained in the…
Magnetism - the spontaneous alignment of atomic moments in a material - is driven by quantum-mechanical `exchange' interactions which operate over atomic distances as a result of the fundamental symmetry of electrons. Currently, one of the…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
In this work, we benchmark three leading Machine Learning (ML) frameworks-MODNet, CrabNet, and a random forest model based on Magpie feature-for predicting properties of battery electrode materials using the Materials Project Battery…
`Strange' metals that do not follow the predictions of Fermi liquid theory are prevalent in materials that feature superconductivity arising from electron interactions. In recent years, it has been hypothesized that spatial randomness in…
Two-dimensional (2D) chromium tellurides have attracted considerable research interest for their high Curie temperatures. Their magnetic properties have been found diverse in various experiments, the understanding of which however remains…
The varying metallic antiferromagnetic correlations observed in iron-based superconductors are unified in a model consisting of both itinerant electrons and localized spins. The decisive factor is found to be the sensitive competition…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type…