First Principle Studies on CdCu
| dc.contributor.author | Ergün, A.H. | |
| dc.contributor.author | Çiftçi, Y.O. | |
| dc.contributor.author | Çolakoğlu, K. | |
| dc.contributor.author | Özışık, H. | |
| dc.date.accessioned | 2023-12-05T12:25:50Z | |
| dc.date.available | 2023-12-05T12:25:50Z | |
| dc.date.issued | 2010 | |
| dc.department | Sabire Yazıcı Fen Edebiyat Fakültesi | |
| dc.description.abstract | Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of GdCu, using density functional theory within generalized-gradient (GGA) apraximation. For the total-energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). Our results are compared to other theoretical and experimental works, and excellent agreement is obtained. We have used to examine structure parameter in different structures such as in NaCl(B1), CsCl(B2) and ZB(B3). We have performed the thermodynamics properties for GdCu by using quasi-harmonic Debye model. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities and Debye temperatures in a wide pressure (0 – 50 GPa) and temperature ranges (0- 1000 K). | |
| dc.identifier.endpage | 112 | en_US |
| dc.identifier.issue | 2 | en_US |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/11333 | |
| dc.identifier.volume | 16 | en_US |
| dc.language.iso | en | |
| dc.publisher | Gazi University | |
| dc.relation.ispartof | AJP Fizika | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.subject | First Principle | |
| dc.subject | Studies on CdCu, | |
| dc.title | First Principle Studies on CdCu | |
| dc.type | Article |
