|
|||||
|
|
Electronic and thermal properties of B2-type AlRE intermetallic compounds: A first principles study |
|
| Authors: | Gitanjali Pagare Vipul Srivastava Sankar P. Sanyal M. Rajagopalan |
| Affiliation: | a Department of Physics, Govt. M.L.B. Girls P.G. College, Bhopal 462002, India b Department of Physics, NRI Institute of Research and Technology, Bhopal 462023, India c Department of Physics, Barkatullah University, Bhopal 462026, India d Crystal Growth Centre, Anna University, Chennai 600025, India |
| Abstract: | The ground state electronic structure and thermal properties of B2-type intermetallic compounds AlRE (RE: Pm, Sm, Eu, Tb, Gd and Dy) have been studied using a self-consistent tight-binding linear muffin-tin orbital (TB-LMTO) method at ambient as well as at high pressure. These compounds show metallic behavior under ambient condition. The band structure, total energy, density of states and ground state properties like lattice parameter, bulk modulus are calculated in the present work. The Debye-Grüneisen model is used to calculate the Debye temperature and the Grüneisen constant. The calculated results are in good agreement with the reported experimental and other theoretical results. The variation in the Debye temperature with pressure has also been reported. We present a detailed analysis of the role of f electrons of RE in the AlRE system. |
| Keywords: | Intermetallics Thermal properties Ab-initio calculation Electronic structure |
| 本文献已被 ScienceDirect 等数据库收录！ | |