EuAg_xAl_11−x with the BaCd₁₁-Type Structure: Phase Width, Coloring, and Electronic Structure

Abstract

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Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level

“…On the other hand, the small orbital overlap populations and −ICOHP values of the Au/Tr−Eu contacts indicate a less bonding ("covalent") character relative to the Au−Tr, Au−Au, Tr−Tr interactions, which is a common feature of europiumcontaining, polar intermetallic compounds. 89 The orbital overlap population analysis for both structures substantiates the dominant role of the heteroatomic Au−Tr interactions, which change from bonding to antibonding states at 0.30 eV for "EuAu 6 Ga 6 " and at 0.78 eV for "EuAu 6 Al 6 ". Since Al (1.61) is less electronegative than Ga (1.81) according to Allred's electronegativities, 91 one would expect more electron withdrawal from Ga rather than Al and less bonding character for the Au−Ga contacts.…”

Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials

“…Because more recent research on a series of representatives adopting the YbMo 2 Al 4 type of structure revealed a clear site preference for the mixed Au/In occupancy on the 4 d rather than the 8 h positions, Au/In disorders have been simulated solely for the 4 d sites (Figure S4 and Tables S7–S12). Among intermetallic compounds with mixed atomic sites the models of the hypothetical structures with the minimal number of homoatomic interactions are of great interest, as the scheme with the maximal number of heteroatomic contacts tends to have the lowest total energy and, therefore, is expected to provide the most favorable structure model to compare to the experimentally determined one. ,− A topological analysis of the coordination spheres for the 4 d sites brings to light that a maximum of 10 and minimum of 8 heteroatomic Au–In contacts per In atom can be achieved in the structure of III . To verify that the lowest total energy is obtained for the “EuAu 5 In” scheme with the maximal number of the heteroatomic Au–In interactions, the total energies have been determined for different “EuAu 5 In” models, for which the numbers of the Au–In interactions vary from 8 to 10 per indium atom (Figure S4).…”

The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

“…Because the crystal structures of certain electron-poorer intermetallics presented in this survey possess atomic positions exhibiting occupational and/or positional disorders, the electronic band-structure calculations and bonding analyses were accomplished based on hypothetical models that approximate the actual crystal structures and usually show the lowest total energies. To develop a starting model for materials with disordered atomic sites, it is convenient to screen diverse feasible models for the scheme with the lowest total energy, because the structure model that shows the lowest total energy (and electronic as well as dynamic stability) among diverse possible models is considered to be the most preferable to approximate the experimentally determined model [85][86][87]. Detailed information regarding the structure determinations, the crystal structures, and generating the hypothetical models employed for the electronic band structure computations may be extracted from the respective references.…”