相关论文: Superstructure reflexions in tilted perovskites pa…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Understanding the nature and energy distribution of optical resonances is of central importance in low-dimensional materials$^{1-4}$ and its knowledge is critical for designing efficient optoelectronic devices. Ruddlesden-Popper halide…
Closed analytical expressions for scattering intensity and other global structure factors are derived for a new solvable model of polydisperse sticky hard spheres. The starting point is the exact solution of the ``mean spherical…
We report the calculation of cavity exciton-polariton phase diagram which takes into account the presence of realistic structural disorder. Polaritons are modelled as weakly interacting two-dimensional bosons. We show that with increasing…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g.,…
Higher-order topological insulators are established as topological crystalline insulators protected by crystalline symmetries. One celebrated example is the second-order topological insulator in three dimensions that hosts chiral hinge…
Nuclear site analysis methods are used to enumerate the normal modes of $ABX_{3}$ perovskite polymorphs with octahedral rotations. We provide the modes of the fourteen subgroups of the cubic aristotype describing the Glazer octahedral tilt…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Manufactured metallic components often contain non-uniformly distributed pores of complex morphologies. Since such porosity defects have significant influence on material behaviors and affect the usage in high-performance applications, it…
Hybrid organic--inorganic perovskites with broken inversion symmetry provide a fertile ground for uncovering coupled spin-orbit and ferroelectric phenomena. Here, we investigate the layered family (PA)$_2$CsY$_2$X$_7$ (Y = Pb, Sn; X = I,…
Polar topological structures in ferroelectric thin films have recently drawn significant interest due to their fascinating physical behaviors and promising applications in high-density nonvolatile memories. However, most polar topological…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
The new type of solutions of the London equation for type-II superconductors is obtained to describe the ring-shaped (toroidal) Abrikosov vortices. The specific feature of these solutions is the self-consistent localization of both the…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Local superlinear convergence of the semismooth Newton method usually necessitates assumptions on the uniform invertibility of the utilized, generalized Jacobian matrices, such as, e.g., BD- or CD-regularity. For certain composite-type…
PbTiO3 has the highest tetragonal distortion (c/a=1.064) and highest spontaneous polarization among perovskite titanates. But, it is hazardous and hence one needs to reduce Pb content by substituting or reducing Pb content for use in…
In the previous paper of this series [D. P. Varn, G. S. Canright, and J. P. Crutchfield, Physical Review B, submitted] we detailed a procedure--epsilon-machine spectral reconstruction--to discover and analyze patterns and disorder in…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…