相关论文: Long-range order imposed by short-range interactio…
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…
Motivated by the time-reversal symmetry breaking signal in muon spin relaxation below a transition temperature without accompanying noticeable magnetic Bragg peaks in $5d^2$ Os double perovskites, a rare ferro-octupolar order was proposed…
The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In…
Structure formation in non-equilibrium steady state conditions is poorly understood. Non-equilibrium steady state can be achieved in a system by maintaining temperature gradient. A class of cross-linked micro-gel particles,…
We study near-neighbour and dipolar Ising models on a lattice of corner-sharing octahedra. In an extended parameter range of both models, frustration between antiferromagnetism and a spin-ice-like three-in-three-out rule stabilises a…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
The 6H-perovskites Ba$_3$RRu$_2$O$_9$ (R = rare earth element) demonstrate the magnetodielectric (MD) coupling as a manifestation of $4d - 4f$ magnetic interactions. Here, we have reported a detailed study of the structural, magnetic, heat…
In 5$d^2$ Mott insulators with strong spin-orbit coupling, the lowest pseudospin states form a non-Kramers doublet, which carries quadrupolar and octupolar moments. A family of double perovskites where magnetic ions form a face-centered…
Investigations of the phase transitions and self-organization in the magnetic aggregates are of the fundamental and applied interest. The long-range ordering structures described in the Tom\'anek's systematization (M. Yoon, and D.…
We study the classical 120-degree and related orbital models. These are the classical limits of quantum models which describe the interactions among orbitals of transition-metal compounds. We demonstrate that at low temperatures these…
Pyrochlore magnets are a paradigmatic example of three-dimensional frustrated systems and provide an excellent platform for studying a variety of exotic many-body phenomena, including spin liquids, nematic phases, fragmentation, and order…
Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…
Using density-functional theory calculations, we investigated the electronic structure and magnetic exchange interactions of the ordered 3d-5d double perovskite Sr2FeOsO6, which has recently drawn attention for interesting antiferromagnetic…
In our understanding of solids, the formation of highly spatially coherent electronic states, fundamental to command the quantum behavior of materials, relies on the existence of discrete translational symmetry of the crystalline lattice.…
The emergence of long-range order at low temperatures in atomistic systems with continuous symmetry is a fundamental, yet poorly understood phenomenon in Physics. To address this challenge we study a discrete microscopic model for an…
Structural, magnetic and electric properties of a metal-ordered perovskite YBaMn2O6 have been studied by means of powder X-ray diffraction, DSC, magnetic susceptibility, and electric resistivity. It is found that this material undergoes a…
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…