Related papers: Uncovering Electronic Exchange Behavior: Exploring…
We provide a simple semi-classical formalism to describe the coupling between one or several quantum emitters and a structured environment. Describing the emitter by an electric polarizability, and the surrounding medium by a Green…
Iron-substitution in hexagonal YMnO3 causes isostructural intra-lattice changes exceeding those of the lattice cell, contrary to the effects of non-magnetic B-site dopants. Magnetization M(T) evidence antiferromagnetic (AFM) ordering of the…
A key step in unraveling the mysteries of materials exhibiting unconventional superconductivity is to understand the underlying pairing mechanism. While it is widely agreed upon that the pairing glue in many of these systems originates from…
A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…
Woven shell structures are beneficial for applications requiring lightweight, damage resilience, and design tunability, such as in wearable devices, soft robotics, and aerospace systems. A fundamental component of woven structures is the…
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…
The complex electronic structure of metallic ferromagnets is determined by a balance between exchange interaction, electron hopping leading to band formation, and local Coulomb repulsion. The interplay between the respective terms of the…
Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in realizing the QAHE in these systems is the spontaneous…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…
We present a dynamical mean-field study of the nonperturbative electronic mechanisms, which may lead to significant enhancements of the electron-phonon coupling in correlated electron systems. Analyzing the effects of electronic…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
Effective modulation of magnetic permeability plays a vital role in the development of high-performance inductors. Here, phase-field simulations of hard/soft ferrite composites (BaM/NiZn) clarify how exchange coupling and microstructure…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
Charge transfer between molecules and catalysts plays a critical role in determining the efficiency and yield of photo-chemical catalytic processes. In this paper, we study light-induced electron transfer between transition metal doped…