First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)

Date

2010-01-01

Author

Korozlu, N.
Colakoglu, K.
Deligoz, E.
Sürücü, Gökhan

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

79
views

0
downloads

The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Gruneisen parameter and Debye temperatures were predicted in wide pressure (0-50 GPa) and temperature ranges (0-500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.

URI

https://hdl.handle.net/11511/88992

Journal

PHILOSOPHICAL MAGAZINE

DOI

https://doi.org/10.1080/14786430903489607

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01) The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides SÜRÜCÜ, GÖKHAN; CANDAN, ABDULLAH; Erkisi, Aytac; Gencer, Ayşenur; Güllü, Hasan Hüseyin (IOP Publishing, 2019-10-01) The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (alpha, beta, and gamma) in these alloys indicate that the gamma-phase structure is the best e...
First-principles calculations for the structural and electronic properties of GaAs1-xPx nanowires Mohammad, Rezek; Katırcıoğlu, Şenay (2016-03-01) Structural stability and electronic properties of GaAs1-xPx (0.0 <= x <= 1.0) nanowires (NWs) in zinc-blende (ZB) (similar to 5 <= diameter <= similar to 21 angstrom) and wurtzite (WZ) (similar to 5 <= diameter <= similar to 29 angstrom) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs (x = 0.0) and GaP (x = 1.0) compound NWs inWZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs1-xPx alloy NWs, the energetically ...
First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides Erkisi, Aytac; GÖKOĞLU, GÖKHAN; Sürücü, Gökhan; Ellialtioglu, Recai; Yildirim, Erdem Kamil (2016-01-01) Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA+U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electroni...
First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4) Erkisi, Aytac; YILDIZ, BUĞRA; DEMİR, KADİR; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2019-07-01) In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita...

Citation Formats

N. Korozlu, K. Colakoglu, E. Deligoz, and G. Sürücü, “First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb),” PHILOSOPHICAL MAGAZINE, pp. 1833–1852, 2010, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/88992.