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Crystal structures, elastic, and lattice dynamical properties of BeB2,NaB2,and CaB2from the first principles 

Özışık, Havva Boğaz; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2012)
Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB2, NaB2, and CaB2 compounds in AlB2, OsB2, and ReB2 structures, respectively. ...

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure 

Koç, Hüsnü; Yıldırım, Ahmet; Deligöz, Engin (IOP PUBLISHING LTD, 2012)
The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of ...
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First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2 

Türkdal, Nuhibe; Deligöz, Engin; Özışık, Hacı; Özışık, Havva Boğaz (Taylor& Francis, 2017)
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The ...

Ab initio study on hypothetical silver nitride 

Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Yasemin Öztekin (2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
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First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds 

Koç, Hüsnü; Mamedov, Amirullah M.; Deligöz, Engin; Özışık, Hacı (Elsevier, 2012)
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ...
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Lattice dynamical properties of TcB 2 compound 

Deligöz, Engin; Çolakoǧlu, Kemal; Boğaz Özışık, Havva; Çiftçi, Yasemin Öztekin (Elsevier, 2012)
The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB 2-type structure (Hex-II) (space group P63/mmc) are investigated ...
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Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds 

Deligöz, Engin; Özışık, Hacı; Özışık Boğaz, Havva (Taylor & Francis Ltd., 2019)
The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ...
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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 ...

A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study 

Özışık, Havva Boğaz; Özışık, Hacı; Deligöz, Engin (Taylor & Francis Ltd, 2017)
The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this ...

The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) 

Erkişi, Aytaç; Sürücü, Gökhan; Deligöz, Engin (World Scientific Publishing Co Pte Ltd, 2018)
In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are ...
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Deligöz, Engin (105)
Özışık, Hacı (40)Çolakoǧlu, Kemal (30)Çiftçi, Yasemin Öztekin (20)Çolakoğlu, Kemal (16)... View MoreSubjectMechanical Properties (30)Elastic Properties (28)Thermodynamic Properties (19)Ab Initio Calculations (15)Electronic Structure (12)... View MoreDate Issued2020 - 2022 (13)2010 - 2019 (83)2008 - 2009 (9)Full Text StatusWith Full Text (79)Without Full Text (26)

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