Related papers: AMaRaNTA: Automated First-Principles Exchange Para…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
The effects of finite temperature in transport through nanoscopic systems exhibiting uniaxial magnetic anisotropy D, such as molecular magnets, adatoms, or quantum dots side-coupled to a large spin are analyzed in the Kondo regime. 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…
We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
In the quest for two-dimensional conducting materials with high ferromagnetic ordering temperature the new family of the layered Fe$_{n}$GeTe$_{2}$ compounds, especially the near-room-temperature ferromagnet Fe$_{4}$GeTe$_{2}$, receives a…
The van der Waals bonded transition metal phosphorous trichalcogenides FePS$_3$, NiPS$_3$ and MnPS$_3$ have recently attracted renewed attention due to the possibility of exfoliating them into their monolayers. Although the three compounds…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
We study single-ion and exchange anisotropy effects in equal-spin $s_1$ tetramer single molecule magnets exhibiting $T_d$, $D_{4h}$, $D_{2d}$, $C_{4h}$, $C_{4v}$, or $S_4$ ionic point group symmetry. We first write the group-invariant…
We present an extensive overview of the phase diagram, spin-wave excitations, and finite-temperature transitions of the anisotropic-exchange magnets on an ideal nearest-neighbor triangular lattice. We investigate transitions between five…
This paper deals with the numerical study of a nonlinear, strongly anisotropic heat equation. The use of standard schemes in this situation leads to poor results, due to the high anisotropy. An Asymptotic-Preserving method is introduced in…
The role of dipolar interactions and anisotropy are important to obtain, otherwise forbidden, ferromagnetic ordering at finite temperature for ions arranged in two-dimensional (2D) arrays (monolayers). Here we demonstrate that conventional…
The majority of magnetic materials possess some degree of magnetic anisotropy, either at the level of a single ion, or in the exchange interactions between different magnetic ions. Where these exchange interactions are also frustrated, the…
Detailed understanding of spin dynamics in magnetic nanomaterials is necessary for developing ultrafast, low-energy and high-density spintronic logic and memory. Here, we develop micromagnetic models and analytical solutions to elucidate…
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…
It has recently been suggested that exchange spring media offer a way to increase media density without causing thermal instability (superparamagnetism), by using a hard and a soft layer coupled by exchange. Victora has suggested a figure…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
In this work we have used extensive Monte Carlo calculations to study the planar to paramagnetic phase transition in the two-dimensional anisotropic Heisenberg model with dipolar interactions (AHd) considering the true long-range character…