摘要基于密度泛函理论对PO 配位多面体与不同阳离子构成的系列化合物A3PO4 (A= Li, Na, K,
Rb, Cs) 的几何结构, 电子结构, 光学性质进行系统探究. 研究表明通过碱金属原子替换可以改变 …

The effect of V single-doping on the defect formation energies, electronic structures, and
optical properties of potassium dihydrogen phosphate (KH 2 PO 4, KDP) crystals in …

Potassium dihydrogen phosphate (KDP) is widely used in electro-optical switches and
inverter crystals in inertial confinement fusion (ICF). Ba substituted for K (BaK) was found to …

The development of multifunctional oriented polar crystals combining diverse optical,
nonlinear optical, and magnetic phenomena are desirable. Two enantiomorphic assemblies …

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 …

A series of pentanary chalcogenoborates (A3X)[InB12 (InQ4) 3](A= K, Rb, Cs; X= Cl, Br, I; Q=
S, Se) were obtained by high-temperature solid-state reactions. These salt-inclusion …

The first-principles method has been used to investigate the impact of Ca substitution at K
sites on the electrical structures and optical characteristics of KH 2 PO 4 crystals. And we …

(TeCl4) 4 (TiCl4) is obtained by reaction of TeCl4 and TiCl4 at 50° C with quantitative yield.
The compound is composed of isolated, molecular (TeCl4) 4 heterocubane-type units as …

A deep understanding on the crucial factors of the enhanced macroscopic second harmonic
generation (SHG) in some deep‐ultraviolet nonlinear optical (NLO) materials is needed to …

UV laser conditioning, described as pre-exposure to subthreshold laser pulses, is an
extremely promising method for improving the laser induced damage threshold (LIDT) of …