相关论文: [Ag(NH3)2]2SO4: A coordination strategy on the cat…
Clarifying the contribution of various atoms and structural units formed in nonlinear optical (NLO) crystal materials to macroscopic optical response is crucial for NLO crystal design. In this work, the rigorous atomic space tessellating…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Bottom-up assembly of optically nonlinear and magnetically anisotropic lanthanide materials involving precisely placed spin carriers and optimized metal-ligand coordination offers a potential route to developing electronic architectures for…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
We identify the existence of nonlinear optical (NLO) activity in a number of novel $ABX_3$-type metal-free perovskites, where $A$ is a highly tuneable organic cation, $B$ is a NH$_4$ cation and $X$ a halide anion. Through systematic…
Using first-principles DFT calculations, we analyze the origin of the different crystal structures, optical and magnetic properties of two basic families of layered fluoride materials with formula A2MF4 (M = Ag, Cu, Ni, Mn; A = K, Cs, Rb).…
In order to explain the reason that all the sythesised \ce{AX2MQ6} chalcogenides compounds are phase-matching while isomorphic chalcogenides compounds \ce{AX4M5Q12} are not phase-matched materials. The linear optical property birefringence…
Heteroanionic compounds, which contain two or more types of anions, have emerged as a promising class of materials with diverse properties and functionalities. In this paper, I review the experimental findings on Ca3ReO5Cl2 and related…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for all compositions.…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Conjugated polymeric g-C$_3$N$_4$ has emerged as a leading semiconductor for solar-to-chemical energy conversion due to its unique electronic band structure, robust physicochemical stability, and environmental benignity. However, defect…
Honeycomb layered tellurates represent a burgeoning class of multi-functional materials with fascinating crystal-structural versatility and a rich composition space. Despite their multifold capabilities, their compositional diversity…
One focal challenge in engineering low-power and scalable all-oxide spintronic devices lies in exploring ferromagnetic oxide material with perpendicular magnetic anisotropy (PMA) and electronic conductivity while exhibiting tunable spin…
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimizations, electronic structures, and non-linear optical (NLO)…
The study of the non-linear response of matter to high electric fields has recently encompassed harmonic generation in solids at near-infrared (NIR) driving wavelengths. Interest has been driven by the prospect of ultrafast signal…
Copper(II) silver(II) sulfate crystallizes in a monoclinic CuSO4-related structure with P21/n symmetry. This quasi-ternary compound features [Ag(SO4)2]2- layers, while the remaining cationic sites may be occupied either completely or…
The iron arsenide Sr2CrO3FeAs with the tetragonal Sr2GaO3CuS-type structure was synthesized and its crystal structure re-determined by neutron powder diffraction. In contrast to previous X-ray crystallographic studies, a mixed occupancy of…