相关论文: Refining perovskite structures to pair distributio…
Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI as material model and demonstrate the optical process is…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
This work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an existing diffuse interface method capable of…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
The two-phase (space groups $Cc$ and $Cm$) structural model recently proposed for the modeling of the neutron powder diffaction pattern collected on Pb(Zr$_x$Ti$_{1-x}$)O$_3$ (PZT) sample with $x\approx 0.52$ [R. Ranjan, A. K. Singh,…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
Orbital differentiation is a common theme in multiorbital systems, yet a complete understanding of it is still missing. Here, we consider a minimal model for orbital differentiation in Hund metals with a highly accurate method: We use the…
We consider self-affine tilings in the Euclidean space and the associated tiling dynamical systems, namely, the translation action on the orbit closure of the given tiling. We investigate the spectral properties of the system. It turns out…
By means of a Wannier projection within the framework of density functional theory, we are able to identify the modified c-axis hopping and the energy mismatch between the cation bands as the main source of the $t_{2g}$ splitting around the…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
Layered hybrid perovskites have attracted much attention in recent years due to their emergent physical properties and exceptional functional performances, but the coexistence of lattice order and structural disorder severely hinders our…
The one-point probability distribution function (PDF) is a powerful summary statistic for non-Gaussian cosmological fields, such as the weak lensing (WL) convergence reconstructed from galaxy shapes or cosmic microwave background (CMB)…
A class of quasi-distribution evaluation criteria based on piecewise Bezier curves is proposed to address the issue of the inability to objectively evaluate finite element models. During the optimization design of mechanical parts, finite…
Understanding energy transport in semiconductors is critical for design of electronic and optoelectronic devices. Semiconductor material properties such as charge carrier mobility or diffusion length are commonly measured in bulk crystals…
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,…