Browsing by Author "Koçak, Belgin"
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Ab initio study of PrAg intermetallic compound
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoglu, Kemal; Deligöz, Engin (Elsevier, 2011)In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ... -
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
Koçak, Belgin; Çiftçi, Yasemin; Colakoğlu, Kemal; Deligöz, Engin (Elsevier Science Bv, 2011)The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice ... -
Pressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations
Koçak, Belgin; Öztekin Çiftçi, Yasemin; Çolakoǧlu, Kemal.; Deligöz, Engin; Tatar, Aynur (Maney Publishing, 2013)We have reported first principles calculations based on the density functional theory within the local density approximation to explain the structural, electronic, elastic, vibration (phonon dispersion curves and one-phonon ... -
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2010)First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ... -
Structural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (Carl Hanser Verlag, 2013)First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient ...
