Electronic properties of transition metal oxides

Mete, Ersen
Transition metal oxides constitute a large class of materials with variety of very interesting properties and important technological utility. A subset with perovskite structure has been the subject matter of the current theoretical investigation with an emphasis on their electronic and structural behavior. An analytical and a computational method are used to calculate physical entities like lattice parameters, bulk moduli, band structures, density of electronic states and charge density distributions for various topologies. Results are discussed and compared with the available experimental findings.


Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations
Unal, Hatice; METE, ERSEN; Ellialtıoğlu, Süleyman Şinasi (2011-09-09)
Physically reasonable electronic structures of reconstructed rutile TiO2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, the so called DFT + U approach. Two leading reconstruction models proposed by Onishi and Iwasawa [Surf. Sci. Lett. 313, 783 (1994)] and Park and coworkers [Phys. Rev. B 75, 245415 (2007)] were compared in terms of their thermodynamic stabilities.
Catalytic effects of metallic additives on the combustion properties of crude oils by thermal analysis techniques
Kök, Mustafa Verşan (2001-08-20)
Differential scanning calorimetry (DSC) was applied to crude oil combustion in the presence and absence of metal chlorides. It was observed that in the presence of smaller ratios of metallic additives, the surface reactions were predominant and the catalyst did not affect the reactions much. Three reaction regions were identified as low temperature oxidation (LTO), middle temperature oxidation (MTO) and high temperature oxidation (HTO). Kinetic parameters of the reaction regions were determined with two dif...
Liquid steel flow in continuous casting machine: Modelling and measurement
Yavuz, Mehmet Metin (Informa UK Limited, 2011-08-01)
Single phase (liquid steel) and two-phase (liquid steel and argon bubbles) three-dimensional computational fluid dynamic and heat transfer models were developed for the continuous casting machines of ArcelorMittal. The computational domains include tundishes, slide gates, submerged entry nozzles and moulds. The effects of buoyancy, tundish design, tundish practices, nozzle design and caster practices on flow structure were investigated. Mathematical modelling is discussed in detail. In addition, submeniscus...
Microstructural and dielectric properties of naphthalene based polyamide/β-Ni(OH)2 nanocomposites
Sezer, Selda; Öz, Erdinc; ALTIN, SERDAR; Vural, Sema; GÜLTEK, AHMET; KÖYTEPE, SÜLEYMAN; Nilüfer Kıvılcım, F. (2018-01-01)
Background: Aromatic polyamides are important materials having outstanding thermal, electronic and mechanical properties among high performance polymers and industrial plastics. In addition, aromatic polyamides can be utilized in electronic devices with their low dielectric constant which indicates the storage capacity of these devices. Objective: Free volume is very important for dielectric materials and increase in free volume of a polymer reduces its dielectric constant. The aims of the current study are...
Electronic properties of polypyrrole polyindene composite metal junctions
Bozkurt, A; Ercelebi, C; Toppare, Levent Kamil (1997-04-15)
Junction properties between conducting polymer composites of polypyrrole/polyindene (PPy/PIn) with different conductivities and metals like Pt, Au, Al and In have been investigated. Rectifying junctions were observed for low work function metals, In and Al; however, high work function metals, Pt and Au, were observed to form ohmic contacts to PPy/PIn composite in the sandwich geometry. The rectifying behavior of the metal/composite/Pt junctions improved when the conductivity of the composite was decreased f...
Citation Formats
E. Mete, “Electronic properties of transition metal oxides,” Ph.D. - Doctoral Program, Middle East Technical University, 2003.