Related papers: Refining perovskite structures to pair distributio…
Group Theory techniques can aid greatly the determination of magnetic structures. The integration of their calculations into new and existing refinement programs is an ongoing development that will simplify and make more rigorous the…
Recent optical conductivity $\sigma(\omega)$ experiments have revealed an anomalous spectral distribution in the ferromagnetic phase of the perovskite system $La_{1-x}Sr_xMnO_3$. Using finite temperature diagonalization techniques we…
The probability distribution function (PDF) of the mass surface density of molecular clouds provides essential information about the structure of molecular cloud gas and condensed structures out of which stars may form. In general, the PDF…
Molecular orbital (MO) systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
We report the observation of a persistent spin texture (PST) in pseudo-2D hybrid perovskite, characterized by significant spin splitting strength on the order of \(3 \, \text{eV} \cdot \text{\AA}\). Using first-principles density functional…
The crystal structure of KAgF3 was studied by powder neutron diffraction. KAgF3 exhibits at all temperatures an orthorhombic symmetry in space group Pnma that allows for several distortions with respect to the ideal cubic perovskite…
Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…
In order to understand the mineralogy and structure of protoplanetary disks, it is important to analyze them from both an empirical spectrum-based perspective and a radiative transfer image-based perspective. In a prior paper, we set forth…
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…
Meshfree discretizations of state-based peridynamic models are attractive due to their ability to naturally describe fracture of general materials. However, two factors conspire to prevent meshfree discretizations of state-based…
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…
We develop a novel Hybrid High-Order method for the simulation of Darcy flows in fractured porous media. The discretization hinges on a mixed formulation in the bulk region and on a primal formulation inside the fracture. Salient features…
We study splitting densities of primitive elements of a discrete subgroup of a connected non-compact semisimple Lie group of real rank one with finite center in another larger such discrete subgroup. When the corresponding cover of such a…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
The great variety of lead halide perovskite semiconductors represents an outstanding platform for studying crystal symmetry effects on the spin-dependent properties. Access to them is granted through optical orientation of exciton and…
The single-layered perovskite Ca$_2$RuO$_4$, characterized by a 4$d^4$ electron configuration, has been studied from first principles using density functional theory (DFT) using the generalized gradient approximation, with inclusion of…
Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic,…
In previous work, the second author introduced a topology, for spaces of irreducible representations, that reduces to the classical Zariski topology over commutative rings but provides a proper refinement in various noncommutative settings.…