相关论文: Long-range order imposed by short-range interactio…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and failure mechanism. Here, using low-dose imaging technique by…
Charge ordering phenomenon in $\theta$-(BEDT-TTF)$_2$X is studied by using 1/4-filled extended Hubbard model on an anisotropic triangular lattice through mean-field approximation. It is found that a metallic charge ordered state with…
We study a 3-dimensional Ising model in which the tendency to order due to short-range ferromagnetic interactions is frustrated by competing long-range (Coulombic) interactions. Complete ferromagnetic ordering is impossible for any nonzero…
We report the first example of a transition to long-range magnetic order in a purely dipolarly interacting molecular magnet. For the magnetic cluster compound Mn6O4Br4(Et2dbm)6, the anisotropy experienced by the total spin S=12 of each…
We investigate theoretically the long-range electrostatic interactions between a ground-state homonuclear alkali-metal dimer and an excited alkali-metal atom taking into account its fine-structure. The interaction involves the combination…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
In spite of the key role of hydrogen bonding in the structural stabilization of the prototypic hybrid halide perovskite, CH3NH3PbI3 (MAPbI3), little progress has been made in our in-depth understanding of the hydrogen-bonding interaction…
One- to three-dimensional hypercubic lattices half-filled with localized particles interacting via the long-range Coulomb potential are investigated numerically. The temperature dependences of specific heat, mean staggered occupation, and…
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…
We investigate the design of magnetic ordering in one-dimensional mesoscopic magnetic Ising chains by modulating long-range interactions. These interactions are affected by geometrical modifications to the chain, which adjust the energy…
While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, inductive reasoning and knowledge extraction remain elusive tasks, in part because of the difficulty extracting fungible knowledge…
This article reports on studies of chlorine-substituted MAPbI3 using combined temperature-dependent XRD synchrotron and Pb-L3 edge EXAFS to analyze the anharmonicity of the lead halide bond. The EXAFS parameters were described in the…
We investigate the effect of structural deformation on the magnetic properties of orthorhombic CePdAl$_3$ in relation to its tetragonal polymorph. Utilizing x-ray and neutron diffraction we establish that the crystal structure has the…
The long charge carrier lifetime of the hybrid organic-inorganic perovskites (HOIPs) is the key for their remarkable performance as a solar cell material. The microscopic mechanism for the long lifetime is still in debate. Here, by using…
Characterization of medium-range order in amorphous materials and its relation to short-range order is discussed. A new topological approach is presented here to extract a hierarchical structure of amorphous materials, which is robust…
Three-dimensional long-range ordered structures in smaller and near-spherically symmetric Coulomb crystals of ^{40}Ca^+ ions confined in a linear rf Paul trap have been observed when the number of ions exceeds ~1000 ions. This result is…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…