Related papers: Efficient Ab-initio Multiplet Calculations for Mag…
We derive an effective Hamiltonian for ${\rm Ga}_{1-x}{\rm Mn}_x {\rm As}$ in the dilute limit, where ${\rm Ga}_{1-x}{\rm Mn}_x {\rm As}$ can be described in terms of spin $F=3/2$ polarons hopping between the {\rm Mn} sites and coupled to…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
We report on the magnetic properties of Fe and Co adatoms on a Cu$_{2}$N/Cu(100)-$c(2 \times 2)$ surface investigated by x-ray magnetic dichroism measurements and density functional theory (DFT) calculations including the local coulomb…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
Due to underlying symmetries the ground states of magnetic adatoms may be highly stable, which opens perspectives for application as single-atom memory. A specific example is a single holmium atom (with $J=8$) on a platinum (111) surface…
Magnetic rare-earth orthoferrites $R$FeO$_3$ host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be…
We describe how to construct an effective Hamiltonian for leading twist states in $d\ge 3$ CFTs based on the separation of scales that emerges at large spin $J$ between the AdS radius $\ell_{\rm AdS}$ and the characteristic distance $\sim…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
The energy-momentum dispersion of magnons, as collective low-energy excitations of magnetic material, is computed from an effective quantum spin Hamiltonian but simplified via linearized Holstein-Primakoff transformations to describe…
Inspired by path integral molecular dynamics, we build a spin model, in terms of spin coherent states, from which we can compute the quantum expectation values of a spin in a constant magnetic field, at finite temperature. This formulation…
We present thermodynamic and neutron scattering measurements on the quantum spin ice candidate Nd$_2$Zr$_2$O$_7$. The parameterization of the anisotropic exchange Hamiltonian is refined based on high-energy-resolution inelastic neutron…
The interaction of a femtosecond optical pulse with a Fe$_{1}$/(MgO)$_{3}$(001) metal/oxide heterostructure is investigated using time-dependent density functional theory (TDDFT) calculations in the real-time domain. We systematically study…
An effective electronic Hamiltonian for transition metal oxide compounds is presented. For Mn-oxides, the Hamiltonian contains spin-2 ``spins'' and spin-3/2 ``holes'' as degrees of freedom. The model is constructed from the Kondo-lattice…
Elastic and inelastic neutron scattering studies reveal details of the antiferromagnetic tansition and intriguing spin-dynamics in the magneto-electric effect single crystal LiMnPO$_4$. The elastic scattering studies confirm the system is…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…