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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. ...
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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 ...

First - Principles studies of CaX (X = In, Tl) intermetalic compounds 

Özayman M.; Öztekin Çiftçi, Yasemin; Çolakoǧlu, Kemal; Deligöz, Engin (2011)
Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ...
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Lattice dynamical properties of ScB2, TiB2, and VB2 compounds 

Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (PERGAMON-ELSEVIER SCIENCE, 2009)
We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ...
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The lattice dynamical and thermo-elastic properties of Rh3X (X = Ti, V) compounds 

Sürücü, Gökhan; Çolakoǧlu, Kemal; Deligöz, Engin; Özışık, Hacı (Elsevier Ltd., 2010)
Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...
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Vibrational properties of Re2N and Re3N compounds 

Deligöz, Engin; Çolakoǧlu, Kemal; Özışık Boğaz, Havva; Çiftçi Öztekin, Yasemin (Pergamon-Elsevier Science Ltd., 2011)
Using first-principles calculations, we have studied the structural, lattice dynamical and thermodynamical properties of the recently synthesized Re2N and Re3N compounds. The generalized gradient approximation is used to ...
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Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds 

Deligöz, Engin; Özışık, Hacı; Çolakoǧlu, Kemal; Sürücü, Gökhan; Çiftçi, Yasemin Öztekin (Elsevier, 2011)
We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...

The stabilities, electronic structures and elastic properties of Rb-As systems 

Boğaz Özışık, Havva; Çolakoǧlu, Kemal; Deligöz, Engin; Özışık, Hacı (IOP PUBLISHING LTD, 2012)
The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ...
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Thermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study 

Sürücü, Gökhan; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin; Özışık Boğaz, Havva; Deligöz, Engin (Springer, 2015)
Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...
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Structural, elastic, and lattice dynamical properties of YB2 compound 

Özışık, Hacı; Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (Elsevier, 2011)
In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density ...
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