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Interplay of Structural and Electronic Properties in Transition Metal Oxides

Interplay of Structural and Electronic Properties in Transition Metal Oxides

          
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About the Book

In this thesis electronic structure calculations are applied to gain fundamental insight into physical mechanisms giving rise to specific material properties. The metal-insulator transitions of the vanadium Magneli phases VnO2n-1 are studied by identifying the relevant electronic states and analyzing their response to structural modifications. This investigation is based on a systematic understanding of the various crystal structures, including those of VO2 and V2O3. It is possible to study the relations between structural and electronic properties at the metal-insulator transitions of the latter oxides on a common basis. Similar crystal structures allow for the knowledge of the phase transitions in the vanadium oxides to be transferred to the titanium Magneli phases. Octahedral tiltings, as found in the ruthenates ACu3Ru4O12, are the most important class of structural distortions affecting perovskites. Analyzing the relationship between tiltings and electronic features paves the way for a universal picture of octahedral tilting. Furthermore, a family of quasi one-dimensional materials characterized by extraordinary magnetic properties is addressed. Motivated by band structure calculations for Ca3Co2O6 the related compounds Ca3CoRhO6 and Ca3FeRhO6 are investigated, allowing for insight into the details of the magnetic coupling. In der vorliegenden Dissertation werden Bandstrukturrechnungen eingesetzt, um Einblicke in physikalische Mechanismen zu erlangen, welche charakteristische Materialeigenschaften zur Folge haben. Zur Untersuchung der Metall-Isolator-Ubergange der Vanadium Magneli Phasen VnO2n-1 werden zuerst die relevanten elektronischen Zustande identifiziert und anschlieaend deren Reaktionen auf strukturelle Modifikationen analysiert. Dieses Vorgehen basiert auf einem systematischen Verstandnis der einzelnen Kristallstrukturen, einschliealich derjenigen von VO2 sowie V2O3. Es ist moglich die Beziehungen zwischen den strukturellen und elektronischen Eigenschaften am Metall-Isolator-Ubergang letztgenannter Oxide zu vergleichen. Ahnlichkeiten in der Kristallstruktur erlauben es, Erkenntnisse zu den Phasenubergangen der Vanadiumoxide auf die Titan Magneli Phasen zu ubertragen. Oktaederverkippungen, wie sie in den Ruthenaten ACu3Ru4O12 vorzufinden sind, bilden die wichtigste Klasse struktureller Verzerrungen der Perowskite. Eine detaillierte Analyse der Beziehungen zwischen solchen Verzerrungen und der elektronischen Struktur fuhrt zu einem umfassenden Verstandnis der zugrunde liegenden Mechanismen. Weiterhin wird eine neue Familie quasi-eindimensionaler Materialien mit ungewohnlichen magnetischen Eigenschaften betrachtet. Motiviert durch Bandstrukturrechnungen fur den Vertreter Ca3CoO6 gilt das Interesse den Verbindungen Ca3CoRhO6 sowie Ca3FeRhO6. Eine vergleichende Untersuchung dieser Substanzen gestattet Einblicke in die Details der magnetischen Kopplung.


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Product Details
  • ISBN-13: 9783832505301
  • Publisher: Logos Verlag Berlin
  • Binding: Paperback
  • Language: English
  • Returnable: N
  • Spine Width: 0 mm
  • Width: 145 mm
  • ISBN-10: 383250530X
  • Publisher Date: 15 Apr 2004
  • Height: 210 mm
  • No of Pages: 174
  • Series Title: Augsburger Schriften Zur Mathematik, Physik Und Informatik
  • Weight: 700 gr

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