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Browsing Makale Koleksiyonu by Author

Browsing Makale Koleksiyonu by Author "Duman, Sıtkı"

Now showing items 1-20 of 24

Ab initio calculation of phonons in bulk HfC and the HfC(001)(1 x 1) surface

Bağcı, Sadık; Tütüncü, Hüseyin Murat; Duman, Sıtkı (TAYLOR & FRANCIS LTD, 2011)

Structural, elastic and dynamical properties of the rock-salt HfC have been studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalised gradient approximation. In addition ...
Ab initio calculation of the ground-state properties of COSi2

Tütüncü, Hüseyin Murat; Duman, Sıtkı (IOP PUBLISHING LTD, 2005)

We have investigated the structural and electronic properties of CoSi2 by using a generalized gradient approximation of the density functional theory and ab initio pseudopotentials. The calculated lattice constant and ...
Ab initio calculation of the structural and dynamical properties of the zinc-blende BN and its (110) surface

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (ELSEVIER SCIENCE SA, 2006)

Using a first-principles pseudopotential technique, we have presented static and dynamical properties of cubic-BN. The calculated values for the lattice constant, bulk modulus, its first derivative and optical dielectric ...
Ab initio calculations of phonon dispersion relations for bulk and (110) surface of cubic InN

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (PERGAMON-ELSEVIER SCIENCE LTD, 2009)

The ground-state structural and dynamical properties of cubic InN and its (110) surface are calculated using density functional theory within the generalised gradient approximation. A detailed discussion is provided for ...
Ab initio investigations of phonons and superconductivity in the cubic Laves structures LaAl2 and YAl2

Duman, Sıtkı; Tütüncü, Hüseyin Murat (AMER INST PHYSICS, 2012)

We have performed an ab initio study of structural, elastic, electronic, lattice-dynamical, and electron-phonon interaction properties of the cubic Laves structures LaAl2 and YAl2. The calculations have been carried out ...
Atomic vibrations on the alpha-Sn(001)(2x1) surface investigated by a linear response scheme and an adiabatic bond-charge model

Tütüncü, Hüseyin Murat; Duman, Sıtkı; Bağcı, Sadık (AMERICAN PHYSICAL SOC, 2005)

The atomic geometry on the alpha-Sn(001)(2x1) surface have been studied by applying the ab initio pseudopotential method. Using the relaxed geometry, we studied atomic vibrations on this surface by employing two different ...
Electronic and phonon properties of BX(110) (X=P, As, and Sb) and BeY(110) (Y=S, Se, and Te) surfaces

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (AMER PHYSICAL SOC, 2009)

We have employed the ab initio plane-wave pseudopotential method, within a local-density approximation of the density-functional theory, and a linear-response approach, to investigate structural, electronic and phonon ...
First-principles studies of ground-state and dynamical properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases

Duman, Sıtkı; Bağcı, Sadık; Tütüncü, Hüseyin Murat (AMERICAN PHYSICAL SOC, 2006)

An ab initio pseudopotential method is used to investigate the structural and electronic properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases. It is found that rocksalt is ...
First-principles study of electronic and dynamical properties of the TaC(001) surface

Tütüncü, Hüseyin Murat; Bağcı, Sadık; Duman, Sıtkı (ELSEVIER SCIENCE SA, 2012)

We have made theoretical investigations of the atomic geometry, electronic structure, and lattice dynamics of the (001) surface of TaC. The atomic geometry and electronic structure for this surface have been calculated by ...
First-principles study of structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals ZrXY (X=Si, Ge; Y=S, Se)

Bahadir Salmankurt; Duman, Sıtkı (TAYLOR & FRANCIS LTD, 2017)

The nodal-line semimetals are new and very promising materials for technological applications. To understand their structural, mechanical, lattice dynamical and thermal properties in detail, we have investigated theoretical ...
Ground state, phonon spectrum, and superconducting properties of the nonoxide perovskite CdCNi(3)

Bağcı, Sadık; Duman, Sıtkı; Tütüncü, Hüseyin Murat (AMER PHYSICAL SOC, 2008)

We have made theoretical investigations of the structural, elastic, electronic, lattice-dynamical, and superconducting properties of the antiperovskite compound CdCNi(3). The structural, elastic, and electronic properties ...
Ground-state properties of arsenic deposited on the Ge(001)(2 x 1) surface

Duman, Sıtkı; Bağcı, Sadık; Tütüncü, Hüseyin Murat (ELSEVIER SCIENCE BV, 2006)

We present results of ab initio calculations of structural, electronic and vibrational properties of the Ge(001) surface covered with a monolayer of arsenic. The fully occupied pi(u) bonding and pi(g) antibonding electronic ...
Helium atom diffraction study of low coverage phases of decanethiol self-assembled monolayers prepared by supersonic molecular beam deposition

Duman, Sıtkı (ELSEVIER SCIENCE BV, 2013)

Thiol self-assembled monolayers (SAMs) on gold surfaces have a wide range of applications including surface patterning and metal contact-organic semiconductor interface modification in organic electronic devices. Here we ...
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 ...
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 ...
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 ...
Lattice dynamics of the zinc-blende and wurtzite phases of nitrides

Tütüncü, Hüseyin Murat; Duman, Sıtkı (ELSEVIER SCIENCE BV, 2002)

An adiabatic bond charge model has been applied to calculate the phonon dispersion and the density of states of the nitride materials InN, GaN, AIN and BN in the zinc-blende and wurtzite (WZ) phases. The results for the ...
Phonons and superconductivity in fcc and dhcp lanthanum

Bağcı, Sadık; Tütüncü, Hüseyin Murat; Duman, Sıtkı (AMER PHYSICAL SOC, 2010)

We have investigated the structural and electronic properties of lanthanum in the face-centered-cubic (fcc) and double hexagonal-close-packed (dhcp) phases using a generalized gradient approximation of the density functional ...
Structural, elastic, electronic, and phonon properties of zinc-blende and wurtzite BeO

Duman, Sıtkı; Bağcı, Sadık; Tütüncü, Hüseyin Murat (AMER INST PHYSICS, 2009)

The results of ab initio calculations of the structural, elastic, electronic, and phonon properties of BeO in both zinc-blende and wurtzite structures are presented. Our calculations are based on the application of plane-wave ...
Structural, electronic, optical, vibrational and transport properties of CuBX2 (X = S, Se, Te) chalcopyrites

Bağcı, Sadık; Yalçın, Battal Gazi; H. A. Rahnamaye Aliabad; Duman, Sıtkı; B. Salmankurt (ROYAL SOC CHEMISTRY, 2016)

The structural, electronic and optical properties of CuBX2 (X = S, Se, Te) chalcopyrite semiconductors have been studied using the full-potential (linearized) augmented plane-wave (FP(L) APW) method based on the density ...