Related papers: Long-range order imposed by short-range interactio…
Single crystals of EuPd$_3$Si$_2$ were grown using a high-temperature EuPd-flux method. The material was structurally and chemically characterized by single-crystal x-ray diffraction, powder x-ray diffraction, Laue method and…
We show by extensive Monte Carlo simulations that we need a multi-spin interaction in addition to pairwise interactions in order to reproduce the temperature dependence of the experimental magnetization observed in the perovskite compound…
We demonstrate that ultracold polyatomic symmetric top molecules, such as methyl fluoride, loaded into an optical lattice and subject to DC electric and microwave field dressing, can display topological order via a self-consistent analog of…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
There has been tremendous research activity in the field of magneto-electric (ME) multiferroics after Kimura et al. [1] showed that antiferromagnetic and ferroelectric order coexist in orthorhom- bically distorted perovskite TbMnO3 and are…
We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…
Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy…
The interplay between magnetic order, charge dynamics, and crystal field excitations underpins the emergent ground states of rare-earth intermetallics. Using time-domain terahertz spectroscopy, we probe this coupling in PrSi, a metallic…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
The crystallographic and magnetic phase diagram of the n=2 layered manganite La2-2xSr1+2xMn2O7 in the region x=>0.5 has been studied using temperature dependent neutron powder diffraction. The magnetic phase diagram reveals a progression of…
We determine the viability of 4-layered Aurivillius phases to exhibit long-range magnetic order above room temperature. We use Monte Carlo simulations to calculate transition temperatures for an effective Heisenberg model containing a…
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…
We present a revised atomistic picture of the order-disorder transition in the archetypal orbital-ordered perovskite material, LaMnO$_{3}$. Our study uses machine-learning-driven molecular-dynamics simulations which describe the temperature…
Methylammonium lead tribromide perovskite (CH3NH3PbBr3, or MAPbBr3) as a photovoltaic material has attracted a great deal of recent interest. Factors that are important in their application in optoelectronic devices include their fractional…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
At low temperatures, some lattice spin models with simple ferromagnetic or antiferromagnetic interactions (for example nearest-neighbour interaction being isotropic in spin space on a bipartite three-dimensional lattice) produce…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…