نتایج جستجو برای: crystal field stabilization energy
تعداد نتایج: 1567264 فیلتر نتایج به سال:
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Introduction Atomic Structures and Properties Electronic configurations Radii of atoms and ions Ionisation enthalpies Oxidation states Compound formation in maximum oxidation states Stability of compounds in aqueous solution Magnetic properties Coloured ion formation Alloy formation Interstitial compound formation Coordination Compounds Types of ligands Homleptic and heteroleptic complexes Coor...
In this paper, the crystal field parameters (CFPs) have been calculated in the framework of the density functional theory using a novel theoretical approach proposed by Pavel Novák et al. and extracting the WANNIER functions from the Bloch eigenstates for the CeCl3 compound. Then, the calculated CFPs have been used in an effective atomic-like Hamiltonian, including the crystal field, 4f-4f cor...
any change in the refractive index of a laser active medium can lead to serious degradation of beam quality, laser beam modes, laser performance and variation in the intensity distribution. alteration in the refractive index of laser active medium is especially notable in high power lasers. it is clear that in the laser beam production, the pumping agent induces a great amount of heat which...
In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbi...
We report the mechanical properties of four isostructural metal-organic frameworks (MOFs) that adopt the ABX(3) perovskite topology: [(CH(3))(2)NH(2)]M(HCOO)(3), where M = divalent Mn, Co, Ni, and Zn. Their Young's moduli were measured via single-crystal nanoindentation. We show that the mechanical stability of such isostructural frameworks with octahedral coordination increases with greater li...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
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