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A first-principles studies on TIX (X=P, As)

Çiftçi, Yasemin O.; Çolakoğlu, Kemal; Deligöz, Engin (Versita, 2008)

We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...

Systematic study on the anisotropic elastic properties of tetragonal XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds

Özyar, Ümit Fuat; Deligöz, Engin; Çolakoğlu, Kemal (Elsevier Science Bv, 2015)

The anisotropic elastic properties of XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds have been investigated by using first-principles calculations based on density functional theory. The calculated lattice parameters are in ...

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 ...

First principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides

Deligöz, Engin; Boğaz Özışık, Havva; Çolakoğlu, Kemal; Öztekin Çiftçi, Yasemin (Maney Publishing, 2014)

First principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the ...

A first–principles studies on TlX (X=P, As)

Çiftçi, Yasemin; Çolakoğlu, Kemal; Deligöz, Engin (Versita, 2008)

We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...