✦ LIBER ✦

Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1

✍ Scribed by Wen-Dan Cheng; Jiu-Tong Chen; Jin-Shun Huang; Qian-Er Zhang

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 651 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00947-5

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic structures of the ground state have been calculated using the INDO/I-SCI method, and in combination with the sum-over-states method, the first and second frequency dependent polarizabilities have been obtained for microscopic species of K3_xLi2+xNb5015 with x ~ 0 and x = 1. The calculated birefringences 5n and phase matching nonlinear optical coefficients d31 indicate that the K3_/Li2+xNbsOl5 with higher lithium content will enhance nonlinear optical effects at the fundamental wavelengths of 1064 and 820 nm. The charge transfer states formed from oxygen atomic 2p orbitals with a mixing of niobium atomic 4d character to alkali metal atomic valence orbitals with mixing of niobium 5s, 5p character make the most significant contributions to the susceptibility.

📜 SIMILAR VOLUMES

Electronic Structures of LixV2O5 (x=0.5

Electronic Structures of LixV2O5 (x=0.5 and 1): A Theoretical Study

✍ Zhi-Yang Li; Qi-Hui Wu 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 360 KB 👁 1 views

The Ordered K2NiF4-type Structure of Mix

The Ordered K2NiF4-type Structure of Mixed Crystals La2−xSrxLi1/2Co1/2O4 (x<0.5) and the Electronic Properties of the Constituting CoIII and CoIV Ions

✍ Salam A Warda; Werner Massa; Dirk Reinen; Zhiwei Hu; Günter Kaindl; Frank M.F de 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 267 KB

Crystal Structure Refinement of MgNb2O6C

Crystal Structure Refinement of MgNb2O6Columbite from Neutron Powder Diffraction Data and Study of the Ternary System MgO–Nb2O5–NbO, with Evidence of Formation of New Reduced Pseudobrookite Mg5−xNb4+xO15−δ(1.14≤x≤1.60) Phases

✍ S. Pagola; R.E. Carbonio; J.A. Alonso; M.T. Fernández-Dı́az 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 465 KB

The crystal structure of the columbite-type phase MgNb 2 O 6 has been refined from powder neutron diffraction data. The compound is orthorhombic, space group Pbcn (60), Z ‫؍‬ 4, with unit cell parameters a ‫؍‬ 14.1875(1), b ‫؍‬ 5.7001(1), c ‫؍‬ 5.0331(1) A > . The structure contains chains of NbO 6

Interpretation of the Magnetic Structure

Interpretation of the Magnetic Structures of Cu2Te2O5X2 (X: Cl, Br) and Ca3.1Cu0.9RuO6 on the Basis of Electronic Structure Considerations: Cases for Strong Super-Superexchange Interactions Involving Cu2+ Ions.

✍ M.-H. Whangbo; H.-J. Koo; D. Dai; D. Jung 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 60 KB 👁 1 views

ChemInform Abstract: The Na/V/P/N(C2H5)3

ChemInform Abstract: The Na/V/P/N(C2H5)3/H2O System at 473 K and the New Open Framework Structure of the Vanadium Phosphate Phase Nav(((4+4-wV5+1+w)O9)(PO4)2). times.(PO4)x×(OH)y×zH2O (with v = 2.8 to 4.0, w = -0.1 to 1.1, x = 0 to 0.2, y = 0 to 2.1, and z = 7 to 10).

✍ M. SCHINDLER; W. JOSWIG; W. H. BAUR 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 35 KB 👁 1 views

Solvothermal Syntheses of [Ln(en)3(H2O)x

Solvothermal Syntheses of [Ln(en)3(H2O)x (μ3-xSbS4)] (Ln: La, x = 0; Ln: Nd, x = 1) and [Ln(en)4]SbS4×0.5en (Ln: Eu, Dy, Yb): A Systematic Study on the Formation and Crystal Structures of New Lanthanide Thioantimonates(V).

✍ Dingxia Jia; Qianxin Zhao; Yong Zhang; Jie Dai; Jinglin Zuo 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 18 KB 👁 1 views