Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors
Identifieur interne : 00FB37 ( Main/Repository ); précédent : 00FB36; suivant : 00FB38Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors
Auteurs : RBID : Pascal:02-0019927Descripteurs français
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- 7120N, 7155E, 7550P, Etude théorique, Semiconducteur III-V, Semiconducteur semimagnétique, Manganèse composé, Gallium arséniure, Indium composé, Polarisation spin électronique, Calcul ab initio, Méthode fonctionnelle densité, Bande valence, Masse effective, Structure bande, Niveau Fermi, Matériau ferromagnétique.
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Abstract
We present ab initio density-functional calculations for the electronic structure of the dilute magnetic semiconductors MnxGa1-xAs and MnxIn1-xAs with a realistic x=0.063. We find that the introduction of Mn perturbs the position of the nearest As atoms, but does not break the tetrahedral symmetry. Neither material is found to be strictly half metallic. However, in both materials the Mn content results in a majority-spin valence-band maximum that is ∼0.5 eV above the minority-spin valence-band maximum. This large valence-band split is primarily due to the hybridization of As 4p and Mn 3d orbitals. It results in a significant energy range where holes have a well-defined spin. The effective masses of holes in this range are found to be comparable to those of GaAs and InAs. Hence, in an ideal, disorder-free situation, spin-polarized transport may be explained by conventional transport in the context of a simple band picture. This leads to a theoretical limit of 100% spin injection from these materials. Attaining this limit in a sufficiently ordered material also requires a careful engineering of the Fermi-level position and a sufficiently low temperature.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors</title><author><name sortKey="Jain, Manish" uniqKey="Jain M">Manish Jain</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Minnesota</region></placeName><wicri:cityArea>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis</wicri:cityArea></affiliation><affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854</s1></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">New Jersey</region></placeName><wicri:cityArea>Department of Physics and Astronomy, Rutgers University, Piscataway</wicri:cityArea></affiliation></author><author><name sortKey="Kronik, Leeor" uniqKey="Kronik L">Leeor Kronik</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Minnesota</region></placeName><wicri:cityArea>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis</wicri:cityArea></affiliation></author><author><name sortKey="Chelikowsky, James R" uniqKey="Chelikowsky J">James R. Chelikowsky</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Minnesota</region></placeName><wicri:cityArea>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis</wicri:cityArea></affiliation></author><author><name sortKey="Godlevsky, Vitaliy V" uniqKey="Godlevsky V">Vitaliy V. Godlevsky</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Minnesota</region></placeName><wicri:cityArea>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">02-0019927</idno><date when="2001-12-15">2001-12-15</date><idno type="stanalyst">PASCAL 02-0019927 AIP</idno><idno type="RBID">Pascal:02-0019927</idno><idno type="wicri:Area/Main/Corpus">010206</idno><idno type="wicri:Area/Main/Repository">00FB37</idno></publicationStmt><seriesStmt><idno type="ISSN">1098-0121</idno><title level="j" type="abbreviated">Phys. rev., B, Condens. matter mater. phys.</title><title level="j" type="main">Physical review. B, Condensed matter and materials physics</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Band structure</term><term>Density functional method</term><term>Effective mass</term><term>Electron spin polarization</term><term>Fermi level</term><term>Ferromagnetic materials</term><term>Gallium arsenides</term><term>III-V semiconductors</term><term>Indium compounds</term><term>Manganese compounds</term><term>Semimagnetic semiconductors</term><term>Theoretical study</term><term>Valence bands</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>7120N</term><term>7155E</term><term>7550P</term><term>Etude théorique</term><term>Semiconducteur III-V</term><term>Semiconducteur semimagnétique</term><term>Manganèse composé</term><term>Gallium arséniure</term><term>Indium composé</term><term>Polarisation spin électronique</term><term>Calcul ab initio</term><term>Méthode fonctionnelle densité</term><term>Bande valence</term><term>Masse effective</term><term>Structure bande</term><term>Niveau Fermi</term><term>Matériau ferromagnétique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We present ab initio density-functional calculations for the electronic structure of the dilute magnetic semiconductors Mn<sub>x</sub>Ga<sub>1-x</sub>As and Mn<sub>x</sub>In<sub>1-x</sub>As with a realistic x=0.063. We find that the introduction of Mn perturbs the position of the nearest As atoms, but does not break the tetrahedral symmetry. Neither material is found to be strictly half metallic. However, in both materials the Mn content results in a majority-spin valence-band maximum that is ∼0.5 eV above the minority-spin valence-band maximum. This large valence-band split is primarily due to the hybridization of As 4p and Mn 3d orbitals. It results in a significant energy range where holes have a well-defined spin. The effective masses of holes in this range are found to be comparable to those of GaAs and InAs. Hence, in an ideal, disorder-free situation, spin-polarized transport may be explained by conventional transport in the context of a simple band picture. This leads to a theoretical limit of 100% spin injection from these materials. Attaining this limit in a sufficiently ordered material also requires a careful engineering of the Fermi-level position and a sufficiently low temperature.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1098-0121</s0></fA01><fA02 i1="01"><s0>PRBMDO</s0></fA02><fA03 i2="1"><s0>Phys. rev., B, Condens. matter mater. phys.</s0></fA03><fA05><s2>64</s2></fA05><fA06><s2>24</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors</s1></fA08><fA11 i1="01" i2="1"><s1>JAIN (Manish)</s1></fA11><fA11 i1="02" i2="1"><s1>KRONIK (Leeor)</s1></fA11><fA11 i1="03" i2="1"><s1>CHELIKOWSKY (James R.)</s1></fA11><fA11 i1="04" i2="1"><s1>GODLEVSKY (Vitaliy V.)</s1></fA11><fA14 i1="01"><s1>Department of Chemical Engineering and Materials Science, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854</s1></fA14><fA20><s2>245205-245205-5</s2></fA20><fA21><s1>2001-12-15</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>144 B</s2></fA43><fA44><s0>8100</s0><s1>© 2002 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>02-0019927</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physical review. B, Condensed matter and materials physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>We present ab initio density-functional calculations for the electronic structure of the dilute magnetic semiconductors Mn<sub>x</sub>Ga<sub>1-x</sub>As and Mn<sub>x</sub>In<sub>1-x</sub>As with a realistic x=0.063. We find that the introduction of Mn perturbs the position of the nearest As atoms, but does not break the tetrahedral symmetry. Neither material is found to be strictly half metallic. However, in both materials the Mn content results in a majority-spin valence-band maximum that is ∼0.5 eV above the minority-spin valence-band maximum. This large valence-band split is primarily due to the hybridization of As 4p and Mn 3d orbitals. It results in a significant energy range where holes have a well-defined spin. The effective masses of holes in this range are found to be comparable to those of GaAs and InAs. Hence, in an ideal, disorder-free situation, spin-polarized transport may be explained by conventional transport in the context of a simple band picture. This leads to a theoretical limit of 100% spin injection from these materials. 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