Back to Search
Start Over
Spin polarization effect on the ground state and electronic properties of ErCu using DFT and DFT+U approaches
- Source :
- Physica B: Condensed Matter. 570:122-127
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- Using first principles total energy calculation with the approach of density functional theory (DFT) and DFT + U calculations, the structural and electronic properties of erbium copper (ErCu) intermetallic compound were studied. In the present work, we used the local density approximation for the exchange and correlation potential for the spin polarized case. The structural optimization shows that ErCu is stable in the cubic structure. The obtained ground state properties viz; lattice constant ao (a.u), bulk modulus B (GPa) and magnetic moment (μB), which show good comparison with the available experimental data. We have also investigated the electronic properties such as electronic band structure, density of states, Fermi surfaces and charge density of states for spin-polarized case. In the band structure, majority spins energies contributions are higher than the minority spins energies contribution. The total density of states (TDOS) show that near the Fermi level, is mostly dominated by Er ‘f’ orbital electrons and below the Fermi level, are due to Cu ‘3d’ orbital electrons. The charge distributions of ErCu are ranging between +0.0003 e/A3 to +0.0693 e/A3 for majority channels and +0.0003 e/A3 to +0.0715 e/A3 for the minority spin channels.
- Subjects :
- 010302 applied physics
Physics
Condensed matter physics
Spin polarization
Fermi level
Charge density
Fermi surface
02 engineering and technology
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Electronic, Optical and Magnetic Materials
symbols.namesake
0103 physical sciences
Density of states
symbols
Density functional theory
Electrical and Electronic Engineering
Local-density approximation
0210 nano-technology
Electronic band structure
Subjects
Details
- ISSN :
- 09214526
- Volume :
- 570
- Database :
- OpenAIRE
- Journal :
- Physica B: Condensed Matter
- Accession number :
- edsair.doi...........693c0f3e568814c098b1e07818f45118