First-principles study of the electronic properties of Pd1−xNixTe alloys
We have performed ab-initio electronic structure calculations to investigate the ground state properties of Pd _1− _x Ni _x Te ( x = 0.0–0.20) alloys. The PdTe and all of its alloys are paramagnetic metals. For low concentrations, the band structure remains almost unchanged and at higher concentrati...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
|
| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ab8d62 |
| _version_ | 1797746396926836736 |
|---|---|
| author | Surender Kumar Prabhakar P Singh |
| author_facet | Surender Kumar Prabhakar P Singh |
| author_sort | Surender Kumar |
| collection | DOAJ |
| description | We have performed ab-initio electronic structure calculations to investigate the ground state properties of Pd _1− _x Ni _x Te ( x = 0.0–0.20) alloys. The PdTe and all of its alloys are paramagnetic metals. For low concentrations, the band structure remains almost unchanged and at higher concentrations, a strong redistribution of spectral weights is observed. The most striking feature of the band structure is that the bands around the Fermi energy remain almost unchanged. The calculated Fermi surfaces are remarkably robust against disorder, strongly three-dimensional and have no or negligible nesting. The density of states at Fermi energy increases monotonically with concentration ( x ). Although the contribution of Ni to the density of states at Fermi energy is increasing continuously yet, Pd and Te dominate the density of states at Fermi energy. The density of states at Fermi energy and superconducting transition temperature T _c show opposite trends with respect to Ni concentration. So, density of states at Fermi level alone is not sufficient to discern the trends in T _c . We need to know the phonons and electron-phonon interactions as well, which at the moment are not available. |
| first_indexed | 2024-03-12T15:36:14Z |
| format | Article |
| id | doaj.art-56842fd3d5734c1b899bd4213efc28f4 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:36:14Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-56842fd3d5734c1b899bd4213efc28f42023-08-09T16:10:54ZengIOP PublishingMaterials Research Express2053-15912020-01-017505651610.1088/2053-1591/ab8d62First-principles study of the electronic properties of Pd1−xNixTe alloysSurender Kumar0Prabhakar P Singh1https://orcid.org/0000-0002-9896-9412Department of Physics, Indian Institute of Technology Bombay , Mumbai—400076, IndiaDepartment of Physics, Indian Institute of Technology Bombay , Mumbai—400076, IndiaWe have performed ab-initio electronic structure calculations to investigate the ground state properties of Pd _1− _x Ni _x Te ( x = 0.0–0.20) alloys. The PdTe and all of its alloys are paramagnetic metals. For low concentrations, the band structure remains almost unchanged and at higher concentrations, a strong redistribution of spectral weights is observed. The most striking feature of the band structure is that the bands around the Fermi energy remain almost unchanged. The calculated Fermi surfaces are remarkably robust against disorder, strongly three-dimensional and have no or negligible nesting. The density of states at Fermi energy increases monotonically with concentration ( x ). Although the contribution of Ni to the density of states at Fermi energy is increasing continuously yet, Pd and Te dominate the density of states at Fermi energy. The density of states at Fermi energy and superconducting transition temperature T _c show opposite trends with respect to Ni concentration. So, density of states at Fermi level alone is not sufficient to discern the trends in T _c . We need to know the phonons and electron-phonon interactions as well, which at the moment are not available.https://doi.org/10.1088/2053-1591/ab8d62electronic structuredisordercoherent potential approximation |
| spellingShingle | Surender Kumar Prabhakar P Singh First-principles study of the electronic properties of Pd1−xNixTe alloys Materials Research Express electronic structure disorder coherent potential approximation |
| title | First-principles study of the electronic properties of Pd1−xNixTe alloys |
| title_full | First-principles study of the electronic properties of Pd1−xNixTe alloys |
| title_fullStr | First-principles study of the electronic properties of Pd1−xNixTe alloys |
| title_full_unstemmed | First-principles study of the electronic properties of Pd1−xNixTe alloys |
| title_short | First-principles study of the electronic properties of Pd1−xNixTe alloys |
| title_sort | first principles study of the electronic properties of pd1 xnixte alloys |
| topic | electronic structure disorder coherent potential approximation |
| url | https://doi.org/10.1088/2053-1591/ab8d62 |
| work_keys_str_mv | AT surenderkumar firstprinciplesstudyoftheelectronicpropertiesofpd1xnixtealloys AT prabhakarpsingh firstprinciplesstudyoftheelectronicpropertiesofpd1xnixtealloys |