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Hole -character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches – Newly found spin-unpolarized gap states of s-type below 1 of Mn
- Source :
- Chemical Physics. 430:7-12
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- The dilute magnetic semiconductor (Ga, Mn)As is ferromagnetic in accordance with the p–d Zener model. Hole density function (HDF) localization has been previously studied by means of the density functional theory (DFT) and non-standard DFT methods; however not for dopings near 1 % . We have revised (Ga, Mn)As using the DFT with the pseudopotential self-interaction correction (pSIC) and maximally-localized Wannier functions (MLWFs), which show the sp 3 character of a HDF. Nature of HDF is extended – for low dopings and the pSIC, 70 % of the HDF is located within the inter-impurities region, and contribution of the 3d-Mn states is 3–5 % for 1–3 % of Mn with the pSIC, and 11 % with the DFT. We found that for dopings below 1 % , the spin-unpolarized s-type impurity states segregate from the conduction band to the energy gap – in contrast to earlier publications. This implies that donor co-doped dilute samples would be both insulating and nonmagnetic.
- Subjects :
- Wannier function
Condensed matter physics
Band gap
Chemistry
General Physics and Astronomy
02 engineering and technology
Magnetic semiconductor
021001 nanoscience & nanotechnology
01 natural sciences
Pseudopotential
Delocalized electron
Ferromagnetism
0103 physical sciences
Density functional theory
Physical and Theoretical Chemistry
010306 general physics
0210 nano-technology
Spin (physics)
Subjects
Details
- ISSN :
- 03010104
- Volume :
- 430
- Database :
- OpenAIRE
- Journal :
- Chemical Physics
- Accession number :
- edsair.doi...........67253b6e65d5ab3facce052cc9597e27