Bildiri ve Sunum Koleksiyonu
Recent Submissions
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The Structural, Elastic, Electronic and Thermodynamical Properties of CaBi: A First-Principles Study
(Boğaziçi University, 2008)We have studied some structural, thermo dynamical, elastic, and electronic properties of CaBi in non- magnetic states without spin polarization by performing ab initio calculations within the LDA approximations. The ... -
BaGe3 Bileşiğinin Mekanik ve Titreşimsel Özellikleri: Ab-initio Çalışması
(Adnan MenderesÜniversitesi, 2018)Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen BaGe3 bileşiğinin yapısal, mekanik ve titreşimsel özellikleri VASP paket programı ile DFT kullanılarak hesaplandı. Hesaplamalarda elektron iyon ... -
Dy3Sİ5N9O Bileşiğinin elastik anizotropisi ve elektronik özellikleri
(Adnan Menderes Üniversitesi, 2018)Henüz yeni yapılan bir çalışmada nadir toprak elementlerinin oksonitridosilikat RE3[Si5N9O] (RE=Dy- Er, Yb) bileşikleri sentezlenmiş ve ortorombik Pbcm (no: 57, Z=4) yapıda kristal oluşturdukları belirlenmiştir [1]. Bu ... -
CaGe3 Bileşiğinin Mekanik ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi
(İzmir Yüksek Teknoloji Enstitüsü, 2018)Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen CaGe3 bileşiğinin yapısal, mekanik ve elektronik özellikleri VASP paket programında Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak hesaplandı. ... -
Tb3Si5N9O Bileşiğinin Mekanik ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi
(İzmir Yüksek Teknoloji Enstitüsü, 2018)Nadir toprak elementlerinin oksonitridosilikatları RE 3[Si 5N9 O] ortorombik Pbcm (no: 57, Z=4) yapıda kristal oluşturdukları yeni yapılan bir çalışmadan bilinmektedir [1]. Bu çalışmada, aynı serinin deneysel sentezi ... -
The Mechanical Properties of ZrSbTe and HfSbTe Compounds
(OP125, 2016)By means of first principles calculations, we have studied the structural and mechanical properties of the ZrSbTe and HfSbTe compounds. The elastic constants of these compounds are calculated, then bulk modulus, shear ... -
The Magnetic and Electronic Properties of Ce1-xPrxIn3 Compounds
(OP123, 2019)The ab initio total energy calculations have been performed to investigate the structural, magnetic, and electronic properties of the Pr doped CeIn3 compound in AuCu3 structure. Spin-polarized electronic band structure ... -
Vibrational stability of RNiAl3 (R=Sc, Y) Compounds
(Book of Proceedings, 2019)We have used to ab-initio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential plane-wave ... -
Mechanical and Anisotropy Properties of Trigadolinium Heptanickel Tetradecaaluminide (Gd3Ni7Al14) Compound
(Book of Proceedings, 2019)Gd3Ni7Al14 compound is in the hexagonal P-62m structure. We have studied the structural, electronic, elastic and anisotropy properties. We have been used strass-strain method to predict the second order elastic constants ... -
The mechanical and anisotropy properties of α-RuCl3 compound
((WITAM-2018), 2018)The recent study showed that the low-temperature crystal structure is described by space group C2/m with lattice parameters a=5.981 Å, b=10.354 Å, c=6.014 Å, and β=108.800. Also, the recent theoretical paper described spin ... -
The First-Principle Study on The Holmium Oxonitridosilicate (Ho3Si5N9O) Compound: Mechanical and Electronic Properties
((WITAM-2018, 2018)We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the Ho3Si5N9O compound in the orthorhombic Pbcm structure (Space Group No:57, Z=4). The DFT-PBE and PPPAW approaches ... -
Structural determination and physical properties of CuB2 a first principles study
((WITAM-2018), 2018)The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in ... -
First Principles Study of structural electronic and thermoelectric properties of Mo2ScAlC2
((WITAM-2018), 2018)In this study, the structural, electronic and thermoelectric properties of belong to MAX phase, Mo2ScAlC2 are investigated by within the framework of the density-functional theory (DFT) using the plane-wave pseudopotential ... -
A first principles study on the orthorhombic ScNiAl3
((WITAM-2018), 2018)We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62). The pseudopotential plane-wave approach is used based ... -
The first principles structural study on the Barium Oxonitrido silicate BaSi4O6N2 compound
((WITAM-2018), 2018)By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it’s crystal ... -
Mechanical and Vibrational Properties of α- and β-MgAl2Ge2 compound: Ab-initio study
((WITAM-2018), 2018)MgAl2Ge2 compound is in the hexagonal P63/mmc (α) and trigonal P-3m1 (β) structures. We have been used strass-strain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational ... -
Ab initio study of structural and mechanical properties of two dimensional Mo2ScC2
(WITAM-2018, 2018)"MXene", a new class of two dimensional materials, has attracted considerable research interest due to its outstanding physical properties as well as promising technological applications. In this work, the structural, and ... -
Atomic and electronic structures of the group-IV elements on Si(111)-(root 3x root 3) surface
(IOP Publishing, 2008)We have examined the Si(111) surface with 1/3 monolayer of group-IV elements within the ab initio density functional theory. We have considered two possible threefoldcoordinated sites for the atom adsorption: (i) H3 site ... -
Computation of energy states of hydrogenic quantum dot with two-electrons
(American Institute Physics, 2016)In this study we have investigated the electronic structure of the hydrogenic quantum dot with two electrons inside an impenetrable potential surface. The energy eigenvalues and wavefunctions of the ground and excited ...