Density functional calculations of lanthanide oxides

Wang, S. G.; Pan, D. K.; Schwarz, W. H. E.
June 1995
Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9296
Academic Journal
Density functional (DF) calculations have been performed on LaO, EuO, GdO, YbO and YbF. Gradient-exchange and correlation functionals work satisfactorily in the outer valence shells of these molecules, but less well for the localized lanthanide f-shells. Relativistic corrections to bond lengths, bond energies and vibrational frequencies are of quite different magnitudes and origins. The inner Ln 4f-shell has a fractional electron population in several molecular states. We corroborate the assignment of the 0+ ground state of YbO as configuration mixed Yb2+(f14/f13s)O2-. The effective charge distribution of the lanthanide oxides is at best approximated by Ln+O-. © 1995 American Institute of Physics.


Related Articles

  • Magnetic and Electronic Structure Calculations of Rare-Earth Nitrides. Ghimire, M. P.; Thapa, Ram Kumar // Journal of Materials Science & Engineering A;2011, Vol. 1 Issue A, p53 

    A broad range of applications in spintronics and spin-filtering devices are found in rare earth nitrides due to its half-metallic behaviour and high magnetic moments. We intend to study the electronic and magnetic properties of REN in the frame work of density functional theory (DFT) by using...

  • Mechanical properties of rare earth stannate pyrochlores. Feng, J.; Xiao, B.; Qu, Z. X.; Zhou, R.; Pan, W. // Applied Physics Letters;11/14/2011, Vol. 99 Issue 20, p201909 

    The RE2Sn2O7 series compounds (RE = La, Nb, Sm, Gd, Er, Yb) with a pyrochlore structure are prepared by co-precipitation method. The bulk, shear, Young's moduli, B/G, and Poisson's ratios are calculated using density functional theory and also measured by ultrasonic resonance method. The...

  • Electronic structure of tris-dibenzoylmethanates of Sc, Y, La rare-earth elements from the results of studies by X-ray photoelectron spectroscopy and density functional theory. Korochentsev, V.; Vovna, V.; Kalinovskaya, I.; Komissarov, A.; Dotsenko, A.; Shurygin, A.; Mirochnik, A.; Sergienko, V. // Journal of Structural Chemistry;Nov2014, Vol. 55 Issue 6, p1057 

    X-ray photoelectron spectroscopy and quantum chemistry are applied to study tris-dibenzoylmethanates of rare-earth elements (Sc, Y, and La). New information on the electronic structure of the complexes is obtained: the geometric and electronic structures of the compounds are calculated, the...

  • DFT study of half-sandwich bis (tetramethylaluminate) lanthanide complexes. Bennaceur, Houria; Ouddai, Nadia // Journal of Chemical & Pharmaceutical Research;2014, Vol. 6 Issue 10, p18 

    Electronic structure of the half-sandwich complexes [Ln(AlMe4)2CpR] with (Ln=Lu, Y, La), (CpR = 1,3-(Me3Si)2C5H3 and C5Me5), has been investigated using density functional theory method at the ZORA/PW91/TZP level. The study reveals that the twist angle θ decreases with increasing ionic radii...

  • High-temperature superconductivity in transition metal oxypnictides: A rare-earth puzzle? Nekrasov, I. A.; Pchelkina, Z. V.; Sadovskii, M. V. // JETP Letters;Jul2008, Vol. 87 Issue 10, p560 

    Extensive ab initio LDA and LSDA + U calculations of an electronic structure of newly discovered high-temperature superconducting series ReO1 - x F x FeAs (Re = La, Ce, Pr, Nd, and Sm and the hypothetical case of Re = Y) have been performed. In all cases, almost identical electronic spectrum...

  • Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations. Shi, Hongliang; Zhang, Ping; Li, Shu-Shen; Xia, Jian-Bai // Journal of Applied Physics;Jul2009, Vol. 106 Issue 2, p023910 

    The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic...

  • Hole localization in Al doped silica: A DFT+U description. Nolan, Michael; Watson, Graeme W. // Journal of Chemical Physics;10/14/2006, Vol. 125 Issue 14, p144701 

    Despite density functional theory (DFT) being the most widely used ab initio approach for studying the properties of oxide materials, the modeling of localized hole states in doped or defective oxides can be a challenge. The electronic hole formed when silica is doped with aluminum is such a...

  • Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials. Hülsen, Michael; Dolg, Michael; Link, Pascal; Ruschewitz, Uwe // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Jul2011, Vol. 129 Issue 3-5, p367 

    Improved energy-optimized (6s5p4d) and (7s6p5d) primitive valence basis sets have been derived for energy-consistent scalar-relativistic 4f-in-core pseudopotentials of the Stuttgart-Cologne variety modeling divalent lanthanides with a $$4\hbox{f}^{n+1}$$ occupation ( n = 0-13 for La-Yb)....

  • Magnetic properties of colossal magnetoresistive manganese oxides. Fontcuberta, J.; Martínez, B.; Seffar, A.; Piñol, S.; Roig, A.; Molins, E.; Obradors, X.; Alonso, J.; González-Calbet, J. M. // Journal of Applied Physics;4/15/1996, Vol. 79 Issue 8, p5182 

    Discusses a study which analyzed the effects of isovalent substitution into the lanthanide sites in La[sub1-x]Y[subx]Ca[sub0.30]MnO[sub3-δ] oxides. Experimental procedures; Zero-field temperature dependence of the resistivity of the oxides; Magnetic properties of the oxides; Comparison...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics