Related papers: Single-Phase Duodenary High-Entropy Fluorite/Pyroc…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to the anisotropy of the $d_{xz}$ and $d_{yz}$ orbitals in the $xy$ plane, a ferro-orbital ordering makes the…
We consider a system of spins on the sites of a three-dimensional pyrochlore lattice of corner-sharing tetrahedra interacting with a predominant effective $xy$ exchange. In particular, we investigate the selection of a long-range ordered…
Given the consensus that pressure improves cation order in most of known materials, a discovery of pressure-induced disorder could require reconsideration of order-disorder transition in solid state physics/chemistry and geophysics. Double…
An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase…
XY pyrochlore antiferromagnets are well-known to exhibit order-by-disorder through both quantum and thermal selection. In this paper we consider the effect of substituting non-magnetic ions onto the magnetic sites in a pyrochlore XY model…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
High-temperature superconductivity is reported in a series of compositionally-complex cuprates with varying degrees of size and spin disorder. Three compositions of Y-site alloyed YBa$_2$Cu$_3$O$_{7-x}$, i.e., (5Y)BCO, were prepared using…
The effect of disorder on a class of transition metal oxides described by a single orbital Hubbard model at half filling is investigated. The phases are characterized by the nature of the electronic and spin excitations. The frequency and…
To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structural distortion on the magnetic ordering temperature (TN).…
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…
Experimental evidence from measurements of the a.c. and d.c. susceptibility, and heat capacity data show that the pyrochlore structure oxide, Gd_2Ti_2O_7, exhibits short range order that starts developing at 30K, as well as long range…
We have succeeded in preparing A-site ordered- and disordered-Y1/4Sr3/4CoO3-d with various oxygen deficiencies delta, and have made comparative study of their structural and physical properties. In the A-site ordered structure, oxygen…
Detailed investigations of structural, magnetic and electronic transport properties of hole-doped high-entropy rare-earth manganites are presented. The high-entropy samples (LaNdPrSmEu)$_{1-x}$Sr$_x$MnO$_3$ (0$\leq$\textit{x}$\leq$0.5),…
Interactions and structure of organic carbonate + alkane, and 1-alkanol + organic carbonate mixtures have been investigated by means of a set of molar excess functions: enthalpies, volumes, isobaric heat capacities, or entropies; and…
We formulate an effective model for B-B' site ordering in double perovskite materials A_2BB'O_6. Even within the simple framework of lattice-gas type models, we are able to address several experimentally observed issues including…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…