Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 221, listelenen: 61-80
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New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS
(IOP PUBLISHING LTD, 2009)The stability of the zinc-blende structured MgS is studied using a constant pressure ab initio molecular dynamics technique. A phase transition into a rocksalt structure is observed through the simulation. The zinc-blende ... -
Electrical conduction properties of Si delta-doped GaAs grown by MBE
(ELSEVIER SCIENCE BV, 2009)The temperature dependent Hall effect and resistivity measurements of Si delta-doped GaAs are performed in a temperature range of 25-300 K. The temperature dependence of carrier concentration shows a characteristic minimum ... -
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)In this study, the structural properties of hippuric acid (C(9)H(9)NO(3), HA) were studied using density functional theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized at ... -
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ... -
Expanded phase of ZrO2: An ab initio constant-pressure study
(EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY, 2009)The stability of ZrO2 in the tensile regime is studied using an ab initio constant-pressure technique. A first-order phase transformation from the baddeleyite structure to an anatase-like structure (I4(1)/amd) is predicted ... -
Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2-and 6-bromonicotinic acid
(JOHN WILEY & SONS LTD, 2010)In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C(6)H(4)BrNO(2)) have been recorded in the region 4000-400 and 3500-50 ... -
Contributions of impurity band and electron-electron interactions to magnetoconductance in AlGaN
(TAYLOR & FRANCIS LTD, 2010)Low temperature electrical measurements of conductivity, the Hall effect and magnetoconductance were performed on a degenerate AlGaN sample. The sample exhibited negative magnetoconductance at low magnetic fields and low ... -
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide
(WILEY, 2010)The Fourier-transform infrared spectrum of 3-hydroxy-2-naphthoic acid hydrazide (3H2NAH) was recorded in the region 4000-400 cm(-1). The Fourier-transform Raman spectrum of 3H2NAH was also recorded in the region 3500-10 ... -
Well parameters of two-dimensional electron gas in Al0.88In0.12N/AlN/GaN/AlN heterostructures grown by MOCVD
(WILEY-BLACKWELL, 2010)Resistivity and Hall effect measurements were carried out as a function of magnetic field (0-1.5 T) and temperature (30-300 K) for Al0.88In0.12N/AlN/GaN/AlN heterostructurcs grown by Metal Organic Chemical Vapor Deposition ... -
A study on the long term periodicities among the X-ray binaries: Two new superorbital periods
(WILEY-V C H VERLAG GMBH, 2010)Long term behaviours of a few selected X-ray binaries are studied on the basis of RXTE/ASM archive covering a period of similar to 13 years of continuous X-ray data. Two new superorbital periods seem to be revealed for the ... -
Pressure-induced phase transformation of BaS: An ab initio constant pressure study
(ELSEVIER SCIENCE BV, 2010)We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the ... -
The thickness effect on the electrical conduction mechanism in titanium oxide thin films
(ELSEVIER SCIENCE SA, 2010)In this paper we made a study on the effect of films thickness on the electrical conduction properties of nanostructured TiO(2) thin films deposited by d.c. reactive sputtering. The deposition was performed on heated (573 ... -
The temperature dependence of the inelastic scattering time in InGaN grown by MOVPE
(AMER INST PHYSICS, 2010)Low temperature electrical measurements of the resistivity, the Hall effect and the magnetoconductivity were performed on an InGaN sample having an electron concentration far above the critical value for the metal-insulator ... -
Investigation of low-temperature electrical conduction mechanisms in highly resistive GaN bulk layers extracted with Simple Parallel Conduction Extraction Method
(SPRINGER HEIDELBERG, 2010)The electrical conduction mechanisms in various highly resistive GaN layers of Al (x) Ga1-x N/AlN/GaN/AlN heterostructures are investigated in a temperature range between T=40 K and 185 K. Temperature-dependent conductivities ... -
DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide
(ELSEVIER SCIENCE BV, 2010)This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide ... -
A simulation model for dielectric relaxation based on defect diffusion model and waiting time problems
(ELSEVIER SCIENCE BV, 2010)We propose a simulation model for dielectric relaxation based on defect diffusion. The defect diffusion model (DDM) has been used to interpret dielectric relaxation and other relaxation phenomena. The essential feature of ... -
Comparing of the host-guest interaction in the Hofmann-1,10-diaminodecane and Hofmann-1,12-diaminododecane-type clathrates
(SPRINGER, 2010)M(1,12-diaminododecane)Ni(CN)4.G (M = Co, Ni or Cd; G = chlorobenzene; 1,2-; 1,3- or 1,4- dichlorobenzene) clathrates were prepared in powder form for the first time and their infrared spectra were reported and then compared ... -
Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study
(ELSEVIER SCIENCE BV, 2010)Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through ... -
Formation of a Cmcm phase in SnS at high pressure; an ab initio constant pressure study
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)The stability of SnS at high pressure is studied using a constant pressure ab wino technique. For the first time, a pressure-induced phase transformation from the Prima structure to a Cmcm structure with the application ... -
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data ...
