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Author Li, L.L.; Partoens, B.; Peeters, F.M.
Title Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 97 Issue (up) 15 Pages 155424
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000430459400005 Publication Date 2018-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 26 Open Access
Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752 Serial 4988
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Author Yagmurcukardes, M.; Peeters, F.M.
Title Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 101 Issue (up) 15 Pages 155205-155208
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000528507900003 Publication Date 2020-04-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 66 Open Access
Notes ; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:169566 Serial 6614
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Author Sahin, H.; Tongay, S.; Horzum, S.; Fan, W.; Zhou, J.; Li, J.; Wu, J.; Peeters, F.M.
Title Anomalous Raman spectra and thickness-dependent electronic properties of WSe2 Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue (up) 16 Pages 165409-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Typical Raman spectra of transition-metal dichalcogenides (TMDs) display two prominent peaks, E-2g and A(1g), that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak in contrast to other TMDs. As the dimensionality is lowered, the observed peak splits in two. In contrast, our ab initio calculations predict that the degeneracy is retained even for WSe2 monolayers. Interestingly, for minuscule biaxial strain, the degeneracy is preserved, but once the crystal symmetry is broken by a small uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a good match to the measured Raman spectrum, which suggests that uniaxial strain exists in WSe2 flakes, possibly induced during the sample preparation and/or as a result of the interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect-to-direct band-gap transition from bulk to monolayers, which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational and electronic properties of WSe2, but also point to effects of the interaction between the monolayer TMDs and the substrate on the vibrational and electronic properties. DOI: 10.1103/PhysRevB.87.165409
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000317195400007 Publication Date 2013-04-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 365 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. is supported by the FWO Pegasus Marie Curie Long Fellowship program. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108471 Serial 134
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Author Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue (up) 16 Pages 165207
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000310131300008 Publication Date 2012-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 7 Open Access
Notes Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:101780 Serial 202
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Author Baumgartner, A.; Ihn, T.; Ensslin, K.; Papp, G.; Peeters, F.; Maranowski, K.; Gossard, A.C.;
Title Classical hall effect in scanning gate experiments Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue (up) 16 Pages 7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000241723700112 Publication Date 2006-10-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 20 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:61360 Serial 366
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Author Tadić, M.; Peeters, F.M.; Janssens, K.L.
Title Effect of isotropic versus anisotropic elasticity on the electronic structure of cylindrical InP/In0.49Ga0.51P self-assembled quantum dots Type A1 Journal article
Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 65 Issue (up) 16 Pages 165333-13
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic structure of disk-shaped InP/InGaP self-assembled quantum dots is calculated within the effective-mass theory. The strain-dependent 6x6 multiband Hamiltonian for the valence band is simplified into an axially symmetric form. Both the continuum mechanical model, discretized by finite elements, and the isotropic model are used to calculate the strain distribution and their results are critically compared. The dependence of the electron and the hole energy levels on the dimensions of the quantum dot is investigated. We found that both the electron and hole energies are underestimated if the strain distribution is calculated by the isotropic elasticity theory. The agreement between the electron energies for the two approaches is better for thinner quantum dots. The heavy holes are confined inside the quantum dot, while the light holes are located outside the disk, but confined by the strain field near the edge of the disk periphery. We found that the (h) over bar /2 hole ground state crosses the 3 (h) over bar /2 ground state when the height of the quantum dot increases and becomes the ground state for sufficiently thick quantum disks. The higher hole levels exhibit both crossings between the states of the different parity and anticrossings between the states of the same parity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000175325000097 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 72 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:103361 Serial 819
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Author Shakouri, K.; Szafran, B.; Esmaeilzadeh, M.; Peeters, F.M.
Title Effective spin-orbit interaction Hamiltonian for quasi-one-dimensional quantum rings Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue (up) 16 Pages 165314-165314,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effective Hamiltonian for an electron in a quasi-one-dimensional quantum ring in the presence of spin-orbit interactions is derived. We demonstrate that, when both coupling types are simultaneously present, the effective Hamiltonian derived by the lowest-radial-state approximation produces energy spectra and charge densities which deviate strongly from the exact ones. For equal Rashba and Dresselhaus coupling constants the lowest-radial-state approximation opens artifactal avoided crossings in the energy spectra and deforms the circular symmetry of the confined charge densities. In this case, there does not exist a ring thin enough to justify the restriction to the lowest radially quantized energy state. We derive the effective Hamiltonian accounting for both the lowest and the first excited radial states, and show that the inclusion of the latter restores the correct features of the exact solution. Relation of this result to the states of a quantum wire is also discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000303068800006 Publication Date 2012-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 32 Open Access
Notes ; This work was partially supported by Polish Ministry of Science and Higher Education and its grants for Scientific Research. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98258 Serial 855
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Author Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
Title Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue (up) 16 Pages 165412-165412,9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000282569500011 Publication Date 2010-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 46 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (FW/08/01). A. D. H. acknowledges also support from ANPCyT (under Grant No. PICT2008-2236) ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:85030 Serial 996
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Author Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
Title Electronic structure of InAs/GaSb core-shell nanowires Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue (up) 16 Pages 165439-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000310131400005 Publication Date 2012-10-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 26 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:102164 Serial 1014
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Author Krstajie, P.M.; Peeters, F.M.
Title Energy-momentum dispersion relation of plasmarons in bilayer graphene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue (up) 16 Pages 165420-165424
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The relation between the energy and momentum of plasmarons in bilayer graphene is investigated within the Overhauser approach, where the electron-plasmon interaction is described as a field theoretical problem. We find that the Dirac-like spectrum is shifted by Delta E(k) similar to 100 divided by 150 meV depending on the electron concentration n(e) and electron momentum. The shift increases with electron concentration as the energy of plasmons becomes larger. The dispersion of plasmarons is more pronounced than in the case of single layer graphene, which is explained by the fact that the energy dispersion of electrons is quadratic and not linear. We expect that these predictions can be verified using angle-resolved photoemission spectroscopy (ARPES).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000326089400004 Publication Date 2013-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CON-GRAN, and by the Serbian Ministry of Education and Science, within the Project No. TR 32008. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:112224 Serial 1042
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Author Gensterblum, G.; Hevesi, K.; Han, B.Y.; Yu, L.M.; Pireaux, J.J.; Thiry, P.A.; Caudano, R.; Lucas, A.A.; Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; Bendele, G.; Buslaps, T.; Johnson, R.L.; Foss, M.; Feidenhans’l, R.; Le Lay, G.;
Title Growth mode and electronic-structure of the epitaxial C60(111)/GeS(001) interface Type A1 Journal article
Year 1994 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 50 Issue (up) 16 Pages 11981-11995
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1994PR43400080 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 81 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:99825 Serial 1393
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Author van der Burgt, M.; Karavolas, V.C.; Peeters, F.M.; Singleton, J.; Nicholas, R.J.; Herlach, F.; Harris, J.J.; Van Hove, M.; Borghs, G.
Title Magnetotransport in a pseudomorphic GaAs/Ga0.8In0.2As/Ga0.75Al0.25As heterostructure with a Si \delta-doping layer Type A1 Journal article
Year 1995 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 52 Issue (up) 16 Pages 12218-12231
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Magnetotransport properties of a pseudomorphic GsAs/Ga0.8In0.2As/Ga0.75Al0.25As heterostructure are investigated in pulsed magnetic fields up to 50 T and at temperatures of T = 1.4 and 4.2 K. The structure studied consists of a Si delta layer parallel to a Ga0.8In0.2As quantum well (QW). The dark electron density of the structure is n(c) = 1.67 x 10(16) m(-2). By illumination the density can be increased up to a factor of 4; this way the second subband in the Ga0.08In0.2As QW can become populated as well as the Si delta layer. The presence of electrons in the delta layer results in drastic changes in the transport data, especially at magnetic fields beyond 30 T. The phenomena observed are interpreted as (i) magnetic freeze-out of carriers in the delta layer when a low density of electrons is present in the delta layer, and (ii) quantization of the electron motion in the two-dimensional electron gases in both the Ga0.8In0.2As QW and the Si delta layer in the case of high densities. These conclusions are corroborated by the numerical results of our theoretical model. We obtain satisfactory agreement between model and experiment.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1995TB96600102 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 43 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:99708 Serial 1933
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Author Lobato, I.; Partoens, B.
Title Multiple Dirac particles in AA-stacked graphite and multilayers of graphene Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue (up) 16 Pages 165429-165429,9
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Using the tight-binding formalism we show that in the recently experimentally realized AA-stacked graphite in essence two types of massless relativistic Dirac particles are present with a different effective speed of light. We also investigate how the electronic structure evolves from a single graphene sheet into AA-stacked graphite. It is shown that in contrast to AB-stacked graphene layers, the spectrum of AA-stacked graphene layers can be considered as a superposition of single-layer spectra and only particles with a linear spectrum at the Fermi energy around the K point are present. From the evolution of the band overlap we show that 6 multilayers of AA-stacked graphene already behave as AA-stacked graphite. The evolution of the effective speeds of light of the Dirac particles to their bulk values shows exactly the same behavior. The tight-binding parameters we use to describe AA-stacked graphite and multilayers of graphene are obtained by ab initio calculations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000290113900005 Publication Date 2011-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 68 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:89717 Serial 2225
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 71 Issue (up) 16 Pages 165117-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A theoretical model is presented for the description of the metal-insulator transition which accompanies the structural phase transition at T approximate to 50 K in polymerized KC60. The model involves orientational charge density waves (along the C-60 polymer chains) which were introduced previously for a description of the structural phase transition. A satisfactory qualitative and quantitative understanding is obtained when the three-dimensionality of the crystal and the presence of the K+ counterions is properly taken into account.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000228763100035 Publication Date 2005-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1 Open Access
Notes Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ lucian @ c:irua:104076 Serial 2514
Permanent link to this record
 
 
Author Hai, G.Q.; Peeters, F.M.; Devreese, J.T.
Title Polaron-cyclotron-resonance spectrum resulting from interface- and slab-phonon modes in a GaAs/AlAs quantum well Type A1 Journal article
Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 47 Issue (up) 16 Pages 10358-10374
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract The effects of interface optical-phonon and confined slab LO-phonon modes on the polaron cyclotron-resonance frequency are investigated for a GaAs/AlAs quantum well. Using degenerate second-order perturbation theory, the polaron Landau levels are calculated and the polaron resonant region is investigated. In order to know the relative importance of the different resonant frequencies we present a full calculation of the magneto-optical absorption spectrum. At a fixed magnetic field we found four different peaks in the absorption spectrum. The relative oscillator strength of the different peaks changes with increasing magnetic field. For comparative purposes, the polaron Landau levels and cyclotron mass are also calculated using only the bulk LO-phonon modes. The influence of the finiteness of the confinement potential is investigated. We found that the interface-phonon modes influence the magnetopolaron resonance considerably near the optical-phonon frequencies for narrow wells. In the limit of zero magnetic field we recover our previous results and in the case of an infinite-barrier quantum well we are able to recover the results for a two- and three-dimensional system.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993LA29800034 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 69 Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:5739 Serial 2663
Permanent link to this record
 
 
Author Földi, P.; Benedict, M.G.; Kalman, O.; Peeters, F.M.
Title Quantum rings with time-dependent spin-orbit coupling: Spintronic Rabi oscillations and conductance properties Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue (up) 16 Pages 165303,1-165303,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The strength of the (Rashba-type) spin-orbit coupling in mesoscopic semiconductor rings can be tuned with external gate voltages. Here we consider the case of a periodically changing spin-orbit interaction strength in time as induced by sinusoidal voltages. In a closed one dimensional quantum ring with weak spin-orbit coupling, Rabi oscillations are shown to appear. We find that the time evolution of initially localized wave packets exhibits a series of collapse and revival phenomena. Partial revivalsthat are typical in nonlinear systemsare shown to correspond to superpositions of states localized at different spatial positions along the ring. These spintronic Schrödinger-cat states appear periodically, and similarly to their counterparts in other physical systems, they are found to be sensitive to disturbances caused by the environment. The time-dependent spin transport problem, when leads are attached to the ring, is also solved. We show that the sideband currents induced by the oscillating spin-orbit interaction strength can become the dominant output channel, even in the presence of moderate thermal fluctuations and random scattering events.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000271352100078 Publication Date 2009-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 26 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:80002 Serial 2784
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Author Hai, G.Q.; Peeters, F.M.; Devreese, J.T.; Wendler, L.
Title Screening of the electron-phonon interaction in quasi-one-dimensional semiconductor structures Type A1 Journal article
Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 48 Issue (up) 16 Pages 12016-12022
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993ME60100059 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 41 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #
Call Number UA @ lucian @ c:irua:5751 Serial 2955
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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 78 Issue (up) 16 Pages 165326,1-165326,7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000260574500084 Publication Date 2008-10-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 5 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:72920 Serial 3036
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Author Wang, X.F.; Vasilopoulos, P.; Peeters, F.M.
Title Spin-current modulation and square-wave transmission through periodically stubbed electron waveguides Type A1 Journal article
Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 65 Issue (up) 16 Pages 165217
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ballistic spin transport through waveguides, with symmetric or asymmetric double stubs attached to them periodically, is studied systematically in the presence of a weak spin-orbit coupling that makes the electrons precess. By an appropriate choice of the waveguide length and of the stub parameters injected spin-polarized electrons can be blocked completely and the transmission shows a periodic and nearly-square-type behavior, with values 1 and 0, with wide gaps when only one mode is allowed to propagate in the waveguide. A similar behavior is possible for a certain range of the stub parameters even when two modes can propagate in the waveguide and the conductance is doubled. Such a structure is a good candidate for establishing a realistic spin transistor. A further modulation of the spin current can be achieved by inserting defects in a finite-number stub superlattice. Finite-temperature effects on the spin conductance are also considered.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000175325000061 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 112 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:95128 Serial 3082
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Author Wang, Y.J.; Leem, Y.A.; McCombe, B.D.; Wu, X.G.; Peeters, F.M.; Jones, E.D.; Reno, J.R.; Lee, X.Y.; Jiang, H.W.
Title Strong three-level resonant magnetopolaron effect due to the intersubband coupling in heavily modulation-doped GaAs/AlxGa1-xAs single quantum wells at high magnetic-fields Type A1 Journal article
Year 2001 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 64 Issue (up) 16 Pages 161303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electron cyclotron resonance CR) measurements have been carried out in magnetic fields up to 32 T to study electron-phonon interaction in two heavily modulation-delta -doped GaAs/Al0.3Ga0.7As single-quantum-well samples. No measurable resonant magnetopolaron effects were observed in either sample in the region of the GaAs longitudinal optical (LO) phonons. However, when the CR frequency is above LO phonon frequency, omega (LO)=E-LO/(h) over bar, at high magnetic fields (B>27 T), electron CR exhibits a strong avoided-level-crossing splitting for both samples at frequencies close to (omega (LO)+ (E-2-E-1)1 (h) over bar, where E-2, and E-1 are the energies of the bottoms of the second and the first subbands, respectively. The energy separation between the two branches is large with the minimum separation of 40 cm(-1) occurring at around 30.5 T. A detailed theoretical analysis, which includes a self-consistent calculation of the band structure and the effects of electron-phonon interaction on the CR, shows that this type of splitting is due to a three-level resonance between the second Landau level of the first electron subband and the lowest Landau level of the second subband plus one GaAs LO phonon. The absence of occupation effects in the final states and weak screening or this three-level process yields large energy separation even in the presence of high electron densities. Excellent agreement between the theory and the experimental results is obtained.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000171866400009 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 7 Open Access
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:37278 Serial 3184
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2002 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 66 Issue (up) 16 Pages 165425-165425,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000179286400135 Publication Date 2002-10-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 10 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:94907 Serial 3608
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Author Van Pottelberge, R.; Van Duppen, B.; Peeters, F.M.
Title Electrical dipole on gapped graphene : bound states and atomic collapse Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue (up) 16 Pages 165420
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the energy spectrum, wave functions, and local density of states of an electrical dipole placed on a sheet of gapped graphene as function of the charge strength Z alpha for different sizes of the dipole and for different regularization parameters. The dipole is modeled as consisting of a positive and negative charge. Bound states are found within the gap region with some energy levels that anticross and others that cross as function of the impurity strength Z alpha. The anticrossings are more pronounced and move to higher charges Z alpha when the length of the dipole decreases. These energy levels turn into atomic collapse states when they enter the positive (or negative) energy continuum. A smooth transition from the single-impurity behavior to the dipole one is observed: The states diving towards the continuum in the single-impurity case are gradually replaced by a series of anticrossings that represent a continuation of the diving states in the single-impurity case. By studying the local density of states at the edge of the dipole we show how the series of anticrossings persist in the positive and negative continuum.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000447302700010 Publication Date 2018-10-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 8 Open Access
Notes ; We thank Matthias Van der Donck for fruitful discussions. This work was supported by the Research Foundation of Flanders (FWO-V1) through an aspirant research grant for R.V.P. and a postdoctoral grant for B.V.D. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:154728UA @ admin @ c:irua:154728 Serial 5094
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Author Kukhlevsky, S.V.; Mechler, M.; Csapó, L.; Janssens, K.; Samek, O.
Title Resonant backward scattering of light by a subwavelength metallic slit with two open sides Type A1 Journal article
Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 72 Issue (up) 16 Pages 165421,1-165421,7
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The backward scattering of TM-polarized light by a two-side-open subwavelength slit in a metal film is analyzed. We show that the reflection coefficient versus wavelength possesses a Fabry-Perot-like dependence that is similar to the anomalous behavior of transmission reported in the study [Y. Takakura, Phys. Rev. Lett. 86, 5601 (2001)]. The open slit totally reflects the light at the near-to-resonance wavelengths. In addition, we show that the interference of incident and resonantly backward-scattered light produces in the near-field diffraction zone a spatially localized wave whose intensity is 10103 times greater than the incident wave, but one order of magnitude smaller than the intracavity intensity. The amplitude and phase of the resonant wave at the slit entrance and exit are different from that of a Fabry-Perot cavity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000232934900123 Publication Date 2005-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 7 Open Access
Notes Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ admin @ c:irua:71385 Serial 5815
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Author Bafekry, A.; Neek-Amal, M.; Peeters, F.M.
Title Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 101 Issue (up) 16 Pages 165407-165408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000523630200012 Publication Date 2020-04-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 27 Open Access
Notes ; ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:168560 Serial 6643
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Author Cunha, S.M.; da Costa, D.R.; Pereira, J.M., Jr.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M.
Title Tunneling properties in α-T₃ lattices : effects of symmetry-breaking terms Type A1 Journal article
Year 2022 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 105 Issue (up) 16 Pages 165402-165414
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The alpha-T3 lattice model interpolates a honeycomb (graphene-like) lattice and a T3 (also known as dice) lattice via the parameter alpha. These lattices are made up of three atoms per unit cell. This gives rise to an additional dispersionless flat band touching the conduction and valence bands. Electrons in this model are analogous to Dirac fermions with an enlarged pseudospin, which provides unusual tunneling features like omnidirectional Klein tunneling, also called super-Klein tunneling (SKT). However, it is unknown how small deviations in the equivalence between the atomic sites, i.e., variations in the alpha parameter, and the number of tunnel barriers changes the transmission properties. Moreover, it is interesting to learn how tunneling occurs through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. In this paper we investigate these properties, its dependence on the number of square barriers and the alpha parameter for either gapped and gapless cases. Furthermore, we compare these results to the case where electrons tunnel from a region with linear dispersion to a region with a bandgap. In the latter case, contrary to tunneling through a potential barrier, the SKT is no longer observed. Finally, we find specific cases where transmission is allowed due to a symmetry breaking of sublattice equivalence.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000805195200001 Publication Date 2022-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.7
Call Number UA @ admin @ c:irua:188614 Serial 7222
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Author Chaves, A.; Sousa, G.O.; Khaliji, K.; da Costa, D.R.; Farias, G.A.; Low, T.
Title Signatures of subband excitons in few-layer black phosphorus Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue (up) 16 Pages 165428
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent experimental measurements of light absorption in few-layer black phosphorus (BP) revealed a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic states in few-layer BP within a continuum approach for the in-plane degrees of freedom and a tight-binding approximation that accounts for interlayer couplings. This yields excitonic transitions between different combinations of the subbands created by the coupled BP layers, which leads to a series of high and low oscillator strength excitonic states, consistent with the experimentally observed bright and dark exciton peaks, respectively. The main characteristics of such subband exciton states, as well as the possibility to control their energies and oscillator strengths via applied electric and magnetic fields, are discussed, towards a full understanding of the excitonic spectrum of few-layer BP and its tunability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000647175200002 Publication Date 2021-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:178384 Serial 8523
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Author Gordon, I.; Wagner, P.; Das, A.; Vanacken, J.; Moshchalkov, V.V.; Bruynseraede, Y.; Schuddinck, W.; Van Tendeloo, G.; Ziese, M.; Borghs, G.
Title Comparative Hall studies in the electron- and hole-doped manganites La0.33Ca0.67MnO3 and La0.70Ca0.30MnO3 Type A1 Journal article
Year 2000 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 62 Issue (up) 17 Pages 11633-11638
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000165201900064 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 18 Open Access
Notes Approved Most recent IF: 3.836; 2000 IF: NA
Call Number UA @ lucian @ c:irua:54734 Serial 417
Permanent link to this record
 
 
Author Misko, V.R.; Peeters, F.M.
Title Dynamics of vortex shells in mesoscopic superconducting Corbino disks Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue (up) 17 Pages Artn 174507
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000242409000113 Publication Date 2006-11-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 30 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:61926 Serial 786
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Author Berdiyorov, G.R.; Elmurodov, A.K.; Peeters, F.M.; Vodolazov, D.Y.
Title Finite-size effect on the resistive state in a mesoscopic type-II superconducting stripe Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 79 Issue (up) 17 Pages 174506,1-174506,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Within the time-dependent Ginzburg-Landau (TDGL) theory we studied the creation of phase-slip lines and the interplay with a vortex lattice in a finite-length superconducting thin stripe with finite-size normal metal leads. In zero magnetic field and with increasing transport current phase-slip lines appear across the sample leading to distinct jumps in the current-voltage characteristics. When a magnetic field is applied, the moving vortex lattice becomes rearranged by the external current and fast and slow moving vortex channels are formed. Curved vortex channels are observed near the normal contacts. We found the remarkable result that at small applied magnetic field the normal-state transition current is increased as compared to the one at zero magnetic field. This effect is more pronounced for larger values of the parameter in the TDGL formalism. This unusual field-induced increase in the critical current is a consequence of the nonuniform distribution of the current in the sample.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000266501100096 Publication Date 2009-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 36 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:77398 Serial 1196
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Author Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
Title First-principles study of possible shallow donors in ZnAl2O4 spinel Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue (up) 17 Pages 174101-174107
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318653300001 Publication Date 2013-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 50 Open Access
Notes Iwt; Fwo Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108769 Serial 1219
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