相关论文: Ab initio core-level shifts in metallic alloys

We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using…

The measurement of alloying core-level binding energy (CLBE) shifts has been used to give a precise meaning to the fundamental concept of charge transfer. Here, ab-initio density-functional calculations for the intermetallic compound MgAu…

An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well…

We investigate the shifts of the core-level binding energies in small gold nanoclusters by using {\it ab initio} density functional theory calculations. The shift of the 4$f$ states is calculated for magic number nanoclusters in a wide…

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and…

Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…

Reversible martensitic transformations (MTs) are the origin of many fascinating phenomena, including the famous shape memory effect. In this work, we present a fully ab initio procedure to characterize MTs in alloys and to assess their…

Novel thermal effects across the first order antiferromagnetic (AFM) - ferromagnetic (FM) transition in an intermetallic alloy are reported. They show instances of warming when heat is extracted from the sample, and cooling when heat is…

This work deals with the analysis of experimental data on the average magnetization of $Fe_{1-x}Me_x$ (Me=Sn,Si) disordered alloys, the average and local hyperfine fields (HFF) at the Fe nuclei. The effect of the metalloid concentration on…

We study how the Mott metal-insulator transition (MIT) is affected when we have to deal with electrons with different angular momentum quantum numbers. For that purpose we apply ab-initio quantum-chemical methods to lithium rings in order…

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…

We analyze second-order $M1$-$M1$ and $M1$-$E2$ effects to the hyperfine structure (HFS) of the lowest energy $P$ states of alkali-metal atoms arising from the coupling of the two ($J=1/2,3/2$) fine-structure levels through the hyperfine…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…

Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…

The cubic lattice symmetry of ferromagnetic homogeneously disordered alloys is when a compositional modulation is imposed. This can have a profound influence on the magnetocrystalline anisotropy energy (MAE). We describe our ab-initio…

Angular dependent core-hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free GGA+U calculations. The Co 1s core-hole on the absorber causes strong…

Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…

Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…