Related papers: Wannier-function approach to spin excitations in s…
The objective of this paper is to draw attention to a possible new approach for measuring the spin excitation spectrum of a spin array by placing it in intimate contact with the channel of a spin-valve device in an anti-parallel (AP)…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…
The existence of orbital-dependent electronic correlations has been recognized as an essential ingredient to describe the physics of iron-based superconductors. NaFeAs, a parent compound of iron based superconductors, exhibits a…
We study the potential of all-electrical inductive techniques for the spectroscopy of propagating forward volume spin waves. We develop a one-dimensional model to account for the electrical signature of spin-wave reflection and transmission…
Neutrons and X-rays are powerful probes for studying magnetic and lattice excitations in strongly correlated materials over very wide ranges of momentum and energy transfers. In the focus of the present work are the incommensurate magnetic…
Fractionalization remains one of the most fascinating manifestations of strong interactions in quantum many-body systems. In quantum magnetism, the existence of spinons -- collective magnetic excitations that behave as quasiparticles with…
Inelastic neutron scattering is used to study transverse-polarized magnetic excitations in the quasi-one-dimensional S=1/2 antiferromagnet BaCu_2Si_2O_7, where the saturation value for the N\'eel order parameter is $m_0=0.12 \mu_{\rm B}$…
A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces is usually quantified by matching the magnetoresistance data for multilayers to the Valet-Fert model, while treating…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
Investigation of dynamical excitations is difficult but crucial to the understanding of many exotic quantum phenomena discovered in quantum materials. This is particularly true for highly frustrated quantum antiferromagnets whose dynamical…
We argue that salient experimental features of the magnetic excitations in the SDW phase of iron-based superconductors can be understood within an itinerant model. We identify a minimal itinerant model and use a multi-band RPA treatment of…
The one-- and two-- particle densities of up to four interacting electrons with spin, confined within a quasi one--dimensional ``quantum dot'' are calculated by numerical diagonalization. The transition from a dense homogeneous charge…
Recent experimental advances in ultrafast science put different processes occurring on the electronic timescale below a few femtoseconds in focus. In the present theoretical work, we demonstrate how the transformation and propagation of the…
The spin-dependent trial wave functions with rotational symmetry are introduced to describe rotating Wigner molecular states with spin degree of freedom in four- and five-electron quantum dots under magnetic fields. The functions are…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…