Makale Koleksiyonu: Recent submissions

Now showing items 161-180 of 435

First-principles investigation of superconductivity in the body-centred tetragonal LaRu2P2

Karaca, Ertuğrul; S. Karadag; Tütüncü, Hüseyin Murat; G. P. Srivastava; S. Ugur (TAYLOR & FRANCIS LTD, 2016)

We have investigated the ground state and electronic properties of structure using a generalised gradient approximation of the density functional theory and the ab initio pseudopotential method. We find that the calculated ...
Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1 x 1) surface

Tütüncü, Hüseyin Murat; Karaca, Ertuğrul; G. P. Srivastava (ELSEVIER SCIENCE BV, 2016)

A first-principles study, using a linear-response approach based on the pseudopotential method and the generalised gradient approximation, has been made to examine the phonon spectrum of the hydrogen-terminated Si(110)-(1 ...
A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf; Onur Sahin (PERGAMON-ELSEVIER SCIENCE LTD, 2016)

A cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)(2)(H2O)(2)]center dot 2H(2)O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV-vis spectra ...
Effect of Se content on the structural, morphological and optical properties of Bi2Te3-ySey thin films electrodeposited by under potential deposition technique

Ilkay Sisman; Şişman, İlkay; Adil Basoglu; Başoğlu, Adil (ELSEVIER SCI LTD, 2016)

Bi2Te3-ySey thin films with different Se contents ranging from 0.3 to 2.5 were successfully electrodeposited by under potential deposition (UPD) technique onto gold foil substrates from an electrolyte consist of Bi(NO3)(3), ...
The optical spectrum of ternary alloy BBi1-xAsx

Yalçın, Battal Gazi; M. Aslan; M. H. Ozcan; H. A. Rahnamaye Aliabad (IOP PUBLISHING LTD, 2016)

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical ...
Thermoelectric properties of stannite-phase CuZn(2)AS(4) (CZAS; A=Al, Ga and In) nanocrystals for solar energy conversion applications

Yalçın, Battal Gazi (TAYLOR & FRANCIS LTD, 2016)

The current study aimed to comprehensively investigate structural, electronic, optical and transport properties of quaternary semiconductor CuZn(2)AS(4) (CZAS; A= Al, Ga and In) nanocrystals (NCs). Based on energy ...
Microscopic description of ground state magnetic moment and low-lying magnetic dipole excitations in heavy odd-mass Ta-181 nucleus

Tabar, Emre; Yakut, Hakan; Ali Akbar Kuliev (WORLD SCIENTIFIC PUBL CO PTE LTD, 2016)

The ground state magnetic moments and the low-lying magnetic dipole (Ml) transitions from the ground to excited states in heavy deformed odd-mass Ta-181 have been microscopically investigated on the basis of the ...
Phase transitions and metastable states in TIGaSe2

Şentürk, Erdoğan (TAYLOR & FRANCIS LTD, 2003)

The results of measurements of the dielectric constant of TlGaSe2 in temperature range of successive phase transitions are presented. An anomaly in the temperature dependence of the real part of dielectric constant in ...
Investigation of structural, mechanical, electronic, optical, and dynamical properties of cubic BaLiF3, BaLiH3, and SrLiH3

Yalçın, Battal Gazi; Bahadir Salmankurt; Duman, Sıtkı (IOP PUBLISHING LTD, 2016)

The structural, mechanical, electronic, optical, and dynamical properties of BaLiF3, BaLiH3, and SrLiH3 cubic perovskite materials are theoretically investigated by using first principles calculations. Obtained results are ...
Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Bunyemin Cosut; Yunus Zorlu; Erkovan, Mustafa; Yusuf Yerli (ELSEVIER, 2016)

A novel manganese (II) complex with picolinic acid (pyridine 2-carboxylic acid, Hpic), namely, [Mn(pi-c)(2)(H2O)(2)] was prepared and its crystal structure was fully characterized by using single crystal X-ray diffraction. ...
Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

H. Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2016)

Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian ...
Theoretical investigation of superconductivity in SrAuSi3 and SrAu2Si2

Enes Arslan; Karaca, Ertuğrul; Tütüncü, Hüseyin Murat; Başoğlu, Adil; G. P. Srivastava (PERGAMON-ELSEVIER SCIENCE LTD, 2016)

The structural and electronic properties of BaNiSn3-type SrAuSi3 and ThCr2Si2-type SrAu2Si2 have been investigated by using the planewave pseudopotential method and the density functional theory. The electronic structures ...
Structural, mechanical and thermodynamic properties of N-dope BBi compound under pressure

Yalçın, Battal Gazi (SPRINGER HEIDELBERG, 2016)

.
Humidity sensing properties of steatite ceramic containing B2O3

Şentürk, Erdoğan; Duman, Sıtkı; Bağcı, Sadık; H. S. Soykan; Z. Aslanoglu (ELSEVIER SCIENCE SA, 2016)

In this work, humidity sensing properties of steatite ceramic containing with boron oxide was investigated. The properties of the sample were determined by using impedance measurements at a frequency of 10 kHz. These ...
Synthesis, molecular structure, spectral analysis and nonlinear optical studies on 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine: A combined experimental and DFT approach

Tamer, Ömer; Baris Seckin Arslan; Avcı, Davut; Nebioğlu, Mehmet; Atalay, Yusuf; Bunyemin Cosut (ELSEVIER SCIENCE BV, 2016)

4-(4-bromophenyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-amine (BPTBMPA) crystal was synthesized for the first time and its structural characterization was performed by X-ray diffraction method. The spectroscopic characterization ...
Characterisation of 1,3-diammonium propylselenate monohydrate by XRD, FT-IR, FT-Raman, DSC and DFT studies

S. Thirunarayanan; V. Arjunan; M. K. Marchewka; S. Mohan; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2016)

The crystals of 1,3-diammonium propylselenate monohydrate (DAPS) were prepared and characterised X ray diffraction (XRD), FT-IR, FT-Raman spectroscopy, and DFT/B3LYP methods. It comprises protonated propyl ammonium moieties ...
Ab initio investigation of superconductivity in orthorhombic MgPtSi

Tütüncü, Hüseyin Murat; Karaca, Ertuğrul; G. P. Srivastava (ELSEVIER SCIENCE SA, 2016)

We have performed an ab initio study of electronic, vibrational and superconducting properties of the orthorhombic MgPtSi by employing the density functional theory, a linear-response formalism, and the plane-wave ...
Investigation of the structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3

Bahadir Salmankurt; Duman, Sıtkı (IOP PUBLISHING LTD, 2016)

The structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3 are presented by using an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The ...
Surface vibrations of diamond C(001)(2x1)

Bağcı, Sadık; Tütüncü, Hüseyin Murat (AMERICAN PHYSICAL SOC, 2003)

Surface vibrations of diamond C(001)(2 X 1) have been studied by means of electron energy loss spectroscopy as well as first-principles theoretical calculations. Several vibrational modes are newly resolved. Outside the ...
DFT studies for optoelectronic properties of pure l-alanine and doped with Li

H. A. Rahnamaye Aliabad; Z. Mojarradi; Yalçın, Battal Gazi (SPRINGER, 2016)

Structural and optoelectronic properties of the pure l-alanine (CH3CHNH2COOH) and substituted with Li in two different sites CH3CHNHLiCOOH (basic) and CH3CHNH2COOLi (acidic) are systematically investigated by the density ...