Related papers: Efficient determination of the true magnetic struc…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
Silicon Carbide is renowned for its exceptional thermal stability, making it a crucial material for high-temperature power devices in extreme environments. While optically detected magnetic resonance in SiC has been widely studied for…
Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The electronic structure and magnetic exchange interactions in pure and V-doped Fe16N2 are studied within the framework of density functional theory. The Curie temperatures were obtained with both mean field approximation (MFA) as well as…
We demonstrate how micromagnetic simulations can be employed in order to characterize and analyze the magnetic microstructure of nanocomposites. For the example of nanocrystalline Nd$-$Fe$-$B, which is a potential material for future…
Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of merit for magnetocaloric performance.…
REBCO high-temperature superconductors are promising for fully superconducting high-field magnets, including ultra-high field magnets. Non-insulated (NI) and metal-insulated (MI) windings are a good solution for protection against…
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H…
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated non-local…
A detailed investigation of Ba$_2$MnGe$_2$O$_7$ was performed in its low-temperature magnetoelectric state combining neutron diffraction with magnetization measurements on single crystals. In the paramagnetic state at 10 K, polarized…
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic…
The discovery of intrinsic magnetic topological order in $\rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological…
New hard magnetic materials with zero or low rare earth content are in demand due to the high prices of the rare earth metals. Among the candidates for such materials, we consider MnB, FeB and their alloys, because previous experiments…
Below a temperature of approximately 29 K the manganese magnetic moments of the cubic binary compound MnSi order to a long-range incommensurate helical magnetic structure. Here, we quantitatively analyze a high-statistic zero-field muon…
We introduce a constrained Monte Carlo method which allows us to traverse the phase space of a classical spin system while fixing the magnetization direction. Subsequently we show the method's capability to model the temperature dependence…
The large magnetocaloric effect (MCE), which accompanies the first order ferromagnetic/anti-ferromagnetic transition in CsCl-ordered Fe-Rh alloys, has been investigated by measurements in slowly cycled magnetic fields of up to 2 T in…
Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…