Stability and magnetic properties of Mn-substituted ScN semiconductor from first principles
| hal.structure.identifier | Laboratoire de Physique Théorique, Departement de Physique | |
| dc.contributor.author | HOUARI, Abdesalem | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Laboratoire de Physique Théorique, Departement de Physique | |
| dc.contributor.author | BELKHIR, Mohamed-Akli | |
| dc.date.issued | 2008 | |
| dc.identifier.issn | 0927-0256 | |
| dc.description.abstractEn | We present a spin density-functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional for treating the effects of exchange and correlation. Band structure calculation show that ScN is semiconductor with a narrow indirect band gap Γ–X of 0.54 eV. The total-energy versus volume calculations show that ternary Sc0.75Mn0.25N nitride is more stable in face-centred tetragonal-rocksalt (fct-rocksalt) structure, found experimentally, than the perfect rocksalt one. Spin-polarized results, at theoretical equilibrium, indicate that the ground state of Sc0.75Mn0.25N is ferromagnetic with a high moment at Mn-atom (3.45μB), and zero moment on Sc and N ones. The magnetovolume effects of Mn-substitution in ScN lattice are discussed. The electronic structures analyzed from site/spin projected density of states and chemical bonding, for both the mononitride and the ternary alloy, are reported. A discussion of the structural and magnetic properties of Sc0.75Mn0.25N is given with a comparison to the ScN, in order to get insights of the Mn-substitution effects. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Mn-substituted ScN | |
| dc.subject.en | Magnetovolume effects | |
| dc.subject.en | ASW | |
| dc.subject.en | Dilute magnetic semiconductors | |
| dc.title.en | Stability and magnetic properties of Mn-substituted ScN semiconductor from first principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.commatsci.2007.12.005 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Computational Materials Science | |
| bordeaux.page | 392-398 | |
| bordeaux.volume | 43 | |
| bordeaux.issue | 2 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00297322 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00297322v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Computational%20Materials%20Science&rft.date=2008&rft.volume=43&rft.issue=2&rft.spage=392-398&rft.epage=392-398&rft.eissn=0927-0256&rft.issn=0927-0256&rft.au=HOUARI,%20Abdesalem&MATAR,%20Samir%20F.&BELKHIR,%20Mohamed-Akli&rft.genre=article |
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