Browsing by Author "Ateşer, Engin"
Now showing items 1-15 of 15
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Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
Özışık, Havva Boğaz; Ateşer, Engin; Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin (Indian Assoc Cultivation Science, 2017)In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ... -
Alfalarla oluşturulan reaksiyonların tesir kesitlerinin nükleer modellerle hesaplanması
Yiğit, Nur Betül (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2019)Füzyon reaktör malzemelerinin üzerine alfalarla oluşturulan reaksiyonlar için tesir kesiti hesaplamaları reaktör teknolojisinin gelişmesi açısından oldukça önemlidir. Özellikle, tesir kesitlerinin maksimum olduğu enerji ... -
Dy3Sİ5N9O Bileşiğinin elastik anizotropisi ve elektronik özellikleri
Altay, Mehtap; Özışık, Hacı; Deligöz, Engin; Ateşer, Engin; Özışık, Havva (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 ... -
The first principles studies of the MgB7 compound: Hard material
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Ateşer, Engin (Elsevier Ltd., 2013)The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ... -
First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides
Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin; Ateşer, Engin (Elsevier, 2013)We have tried to theoretically predict the lattice dynamical and thermodynamic properties of rare earth diborides (XB2, X = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm) in AlB2-type structure based on density functional ... -
The first-principles stability study of PdC and CdC Compounds
Ateşer, Engin; Özışık, Havva Boğaz; Deligöz, Engin; Çolakoğlu, Kemal (World Scientific, 2013)We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ... -
Phonon transport properties of NbCoSb compound
Özışık, Havva Boğaz; Deligöz, Engin; Özışık, Hacı; Ateşer, Engin (Institute of Physics Publishing, 2020)We present a first-principles study of the phonon transport properties of the Half-Heusler NbCoSb compound. The single crystal elastic constants have been calculated using the stress- strain method. The mechanical properties ... -
Physical properties of ternary thallium chalcogenes Tl2 MQ 3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations
Ateşer, Engin; Okvuran, Oğuzhan; Çiftçi, Yasemin Öztekin; Özışık, Hacı; Deligöz, Engin (IOP Publishing, 2019)We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ... -
The structural and mechanical properties of CdN compound: A first principles study
Ateşer, Engin; Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin (Elsevier, 2011)First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized ... -
Structural, mechanical and lattice dynamical stability of AgC and AuC compounds: A first principles study
Ateşer, Engin; Boğaz Özışık, Havva (World Scientific, 2012)Based on density functional theory, we have studied the structural stability, elastic, mechanical and lattice dynamical properties of AgC and AuC compounds for various structures: NaCl (B1), CsCl (B2), ZnS (B3), wurtzite ... -
Study of a bounded Coulomb potential
Ateşer, Engin; Çiftçi, Hakan; Yalçın, Zeynel (IOP Publishing, 2009)In this paper, we have studied a new bounded Coulombic potential for the Schrodinger equation with the asymptotic iteration method (AIM). We have calculated energy eigenvalues for different potential parameters. -
Study of a well potential with asymptotic iteration method
Ateşer, Engin; Çiftçi, H. (Gazi University, 2010)In this paper, a new well potential for Schrödinger equation have been studied with aysmptotic iteration method and the eigenvalue sets calculated due to the potential parameters such as R, l and γ. -
A theoretical study of pressure-induced effects on phase transition and elastic properties of AsTh compound
Öztekin Çiftçi, Yasemin; Ateşer, Engin (Springer, 2020)First-principles results under high pressure have been obtained to give structural, elastic, electronic, vibrational, and thermodynamic properties of AsTh, which crystallizes in NaCl (B1) structure at 0 K and 0 GPa and ... -
Üçlü intermetalik Sm2Ru3X5 (X=Ge, Sn, Pb) bileşikler üzerine Ab Initio hesaplamaları
Demir, Tuncay (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2023)Bu tez çalışmasında, Sm2Ru3X5 (Ge, Sn, Pb) bileşiklerin yapısal, elektronik, elastik ve titreşimsel özellikleri; kuantum mekanik temelli VASP paket programı yardımıyla, kuramsal olarak incelendi. Hesaplamalarımızda Yoğunluk ... -
Üçlü talyum kalkojenlerinin tl2mq3 (m=zr, hf; q=s, se, te) mekanik kararlıklarının ve elektronik yapılarının ab-ınıtıo metodu ile incelenmesi
Okvuran, Oğuzhan (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2017)Bu tez çalışmasında Tl2MQ3 (M=Zr, Hf; Q=S, Se, Te) tip üçlü talyum kalkojenlerin yapısal, elektronik ve elastik özellikleri genelleştirilmiş gradiyent yaklaşımı (GGA) kullanılarak yoğunluk fonksiyoneli teorisine (DFT) ...