First-principles study on the structure,elastic and electronic properties of hexagonal HfPtAl under pressure |
| |
| Authors: | Haizhou Wang Yongzhong Zhan Mingjun Pang |
| |
| Institution: | 1. Department of Physics, Ankara University, Ankara, Turkey;2. Department of Physics, Ferdowsi University of Mashhad, Mashhad, Iran;1. Department of Nutrition, Institute of Basic Medical Sciences, Faculty of Medicine, University of Oslo, 0372 Oslo, Norway;2. Department of Heart Disease, Haukeland University Hospital, 5021 Bergen, Norway;3. KG Jebsen Centre for Diabetes Research, University of Bergen, 5009 Bergen, Norway;4. Department of Global Public Health and Primary Care, University of Bergen, 5018 Bergen, Norway;5. Division of Cancer Medicine, Oslo University Hospital, 0450 Oslo, Norway;6. Laboratory of Clinical Biochemistry, Haukeland University Hospital, 5021 Bergen, Norway;7. Bevital AS, 5021 Bergen, Norway;8. Department of Clinical Science, Faculty of Medicine, University of Bergen, 5021 Bergen, Norway;1. Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden;2. Department of Physics, University of Oslo, P. Box 1048 Blindern, NO-0316 Oslo, Norway;1. School of Information and Communication Engineering, University of Electronic Science and Technology of China, Chengdu, Sichuan 611731, China;2. School of Electronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu, Sichuan 611731, China |
| |
| Abstract: | We have investigated the structure, elastic and electronic properties in hexagonal HfPtAl by a first-principles ultrasoft pseudopotential of the plane wave within the density functional theory (DFT) plus the generalized gradient approximation (GGA) in the scheme of Perdew–Burke–Ernzerhof (PBE). All properties are calculated as a function of external pressure. The results of structural parameters have a good agreement with reported experiments and can predict the properties under pressure well. The hexagonal HfPtAl is mechanically stable and behaves in a ductile manner. The TDOS is occupied by Pt-d, Hf-d and Al-p. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
