相关论文: DFT+{\mu}: Density Functional Theory for Muon Site…

Transverse-field muon-spin rotation ($\mu$SR) experiments were performed on a single crystal sample of the non-centrosymmetric system MnSi. The observed angular dependence of the muon precession frequencies matches perfectly the one of the…

The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…

In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…

We report results of muon spin rotation measurements performed on the ferromagnetic semiconductor EuO, which is one of the best approximations to a localized ferromagnet. We argue that implanted muons are sensitive to the internal field…

The pressure dependence of the magnetic penetration depth in polycrystalline samples of YBa2Cu3Ox with different oxygen concentrations x = 6.45, 6.6, 6.8, and 6.98 was studied by muon spin rotation (muSR). The pressure dependence of the…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Uranium beryllium-13 is a heavy fermion system whose anomalous behavior may be explained by its poorly understood internal magnetic structure. Here, uranium beryllium-13's magnetic distribution is probed via muon spin spectroscopy…

Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…

Muon-spin rotation has been used to probe vortex state in Sr$_2$RuO$_4$. At moderate fields and temperatures a lattice of triangular symmetry is observed, crossing over to a lattice of square symmetry with increasing field and temperature.…

We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The SHA is obtained to be negative without the local correlation effects. After…

In order to expand the applicability of muon spin rotation, relaxation, and resonance ($\mu$SR) experiments with pulsed muons and to make effective use of the high-flux beam, we have developed a new experimental method ``transient…

We analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a…

First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…

A positive muon is a spin-1/2 particle. Beams of muons with all their spins polarized can be prepared and subsequently implanted in various types of condensed matter. The subsequent precession and relaxation of their spins can then be used…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…