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Author Jorissen, K.; Rehr, J.J.; Verbeeck, J.
Title Multiple scattering calculations of relativistic electron energy loss spectra Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 15 Pages 155108,1-155108,6
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A generalization of the real-space Greens-function approach is presented for ab initio calculations of relativistic electron energy loss spectra (EELS) which are particularly important in anisotropic materials. The approach incorporates relativistic effects in terms of the transition tensor within the dipole-selection rule. In particular, the method accounts for relativistic corrections to the magic angle in orientation resolved EELS experiments. The approach is validated by a study of the graphite C  K edge, for which we present an accurate magic angle measurement consistent with the predicted value.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000277210500038 Publication Date 2010-04-13
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 24 Open Access
Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:82805UA @ admin @ c:irua:82805 Serial 2230
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Author Dobrynin, A.N.; Ievlev, D.N.; Hendrich, C.; Temst, K.; Lievens, P.; Hörmann, U.; Verbeeck, J.; Van Tendeloo, G.; Vantomme, A.
Title Influence of finite size effects on exchange anisotropy in oxidized Co nanocluster assembled films Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 73 Issue 24 Pages 245416,1-8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We compare the magnetic properties of Co cluster assembled films with different degrees of oxidation. Clusters with grain size (2.3 +/- 0.7) nm are produced in a laser vaporization cluster source and soft-landed in ultrahigh vacuum conditions, forming highly porous nanogranular films. After exposure to air for different periods of time, the Co clusters oxidize and the sample may be considered as a thin antiferromagnetic Co oxide matrix containing ferromagnetic Co clusters. Magnetization measurements were performed in a temperature range from 300 down to 5 K, at applied magnetic fields up to 30 kOe. The exchange bias value at 5 K for the strongly oxidized sample is 4.8 kOe against the value of 0.75 kOe for the less oxidized sample. The mean values of the thicknesses of the Co oxide layers are estimated to be 0.6 and 0.3 nm for the more and less oxidized sample, respectively. We propose a method of measuring the exchange bias inducing temperature, i.e., the temperature at which exchange anisotropy is established. We determined the mean inducing temperatures for both samples, which are 55 and 25 K, respectively, for the more and less oxidized samples. Both temperatures are well below the bulk CoO Neel temperature of 292 K. A low value of the inducing temperature of the Co oxide layer is a consequence of its subnanometer thickness, while a large exchange bias value is a consequence of different dimensionality of Co clusters and Co oxide matrix.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000238696900114 Publication Date 2006-06-16
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 17 Open Access
Notes (up) Fwo; Gao; Iap; Hprn-Ct Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:59709UA @ admin @ c:irua:59709 Serial 1622
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Author di Vece, M.; Bals, S.; Lievens, P.; Van Tendeloo, G.
Title Compositional changes of Pd-Au bimetallic nanoclusters upon hydrogenation Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue 12 Pages 125420,1-125420,4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Changes in the size distribution and composition of bimetallic Pd-Au nanoclusters have been observed after hydrogen exposure. This effect is caused by hydrogen-induced Ostwald ripening whereby the hydrogen reduces the binding energy of the cluster atoms leading to their detachment from the cluster. The composition changes due to a difference in mobility of the detached palladium and gold atoms on the surface. Fast palladium atoms contribute to the formation of larger nanoclusters, while the slower gold atoms are confined to the smaller nanoclusters. These transformations in the Pd-Au nanocluster size and composition set a limit for chemical reactions in which such nanoclusters are involved together with hydrogen.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000270383300121 Publication Date 2009-09-23
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 28 Open Access
Notes (up) Fwo; Goa; Iap-Vi; Esteem 026019 Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:79232 Serial 445
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Author Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
Title Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study Type A1 Journal article
Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 89 Issue 5 Pages 054106-54109
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000332420900001 Publication Date 2014-03-05
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 5 Open Access
Notes (up) Fwo; Hercules Approved Most recent IF: 3.836; 2014 IF: 3.736
Call Number UA @ lucian @ c:irua:114910 Serial 1487
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Author Turner, S.; Lebedev, O.I.; Verbeeck, J.; Gehrke, K.; Moshnyaga, V.; Van Tendeloo, G.
Title Structural phase transition and spontaneous interface reconstruction in La2/3Ca1/3MnO3/BaTiO3 superlattices Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 3 Pages 035418-8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (La2/3Ca1/3MnO3)n/(BaTiO3)m (LCMOn/BTOm) superlattices on MgO and SrTiO3 substrates with different layer thicknesses (n = 10, 38, 40 and m = 5, 18, 20) have been grown by metal organic aerosol deposition (MAD) and have been fully characterized down to the atomic scale to study the interface characteristics. Scanning transmission electron microscopy combined with spatially resolved electron energy-loss spectroscopy provides clear evidence for the existence of atomically sharp interfaces in MAD grown films, which exhibit epitaxial growth conditions, a uniform normal strain, and a fully oxidized state. Below a critical layer thickness the LCMO structure is found to change from the bulk Pnma symmetry to a pseudocubic R3̅ c symmetry. An atomically flat interface reconstruction consisting of a single Ca-rich atomic layer is observed on the compressively strained BTO on LCMO interface, which is thought to partially neutralize the total charge from the alternating polar atomic layers in LCMO as well as relieving strain at the interface. No interface reconstruction is observed at the tensile strained LCMO on BTO interface.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000313940400008 Publication Date 2013-01-23
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 12 Open Access
Notes (up) FWO; Hercules; Countatoms Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:106180 Serial 3245
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Author Bourgeois, J.; Hervieu, M.; Poienar, M.; Abakumov, A.M.; Elkaïm, E.; Sougrati, M.T.; Porcher, F.; Damay, F.; Rouquette, J.; Van Tendeloo, G.; Maignan, A.; Haines, J.; Martin, C.;
Title Evidence of oxygen-dependent modulation in LuFe2O4 Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 6 Pages 064102-064120,10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A polycrystalline sample of LuFe2O4 has been investigated by means of powder synchrotron x-ray and neutron diffraction and transmission electron microscopy (TEM), along with Mössbauer spectroscopy and transport and magnetic properties. A monoclinic distortion is unambiguously evidenced, and the crystal structure is refined in the monoclinic C2/m space group [aM = 5.9563(1) Å, bM = 3.4372(1) Å, cM = 8.6431(1) Å, β = 103.24(1)°]. Along with the previously reported modulations distinctive of the charge-ordering (CO) of the iron species, a new type of incommensurate order is observed, characterized by a vector q⃗1 = α1a⃗M* + γ1c⃗M* (with α1 ≅ 0.55, γ1 ≅ 0.13). In situ heating TEM observations from 300 to 773 K confirm that the satellites associated with q⃗1 vanish completely, only at a temperature significantly higher than the CO temperature. This incommensurate modulation has a displacive character and corresponds primarily to a transverse displacive modulation wave of the Lu cations position, as revealed by the high resolution, high angle annular dark field scanning TEM images and in agreement with synchrotron data refinements. Analyses of vacuum-annealed samples converge toward the hypothesis of a new ordering mechanism, associated with a tiny oxygen deviation from the O4 stoichiometry.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000299896900003 Publication Date 2012-02-06
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 24 Open Access
Notes (up) Hercules Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:95042 Serial 1095
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Author Tan, H.; Egoavil, R.; Béché, A.; Martinez, G.T.; Van Aert, S.; Verbeeck, J.; Van Tendeloo, G.; Rotella, H.; Boullay, P.; Pautrat, A.; Prellier, W.
Title Mapping electronic reconstruction at the metal-insulator interface in LaVO3/SrVO3 heterostructures Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 15 Pages 155123-155126
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A (LaVO3)6/(SrVO3)(3) superlattice is studied with a combination of sub-A resolved scanning transmission electron microscopy and monochromated electron energy-loss spectroscopy. The V oxidation state is mapped with atomic spatial resolution enabling us to investigate electronic reconstruction at the LaVO3/SrVO3 interfaces. Surprisingly, asymmetric charge distribution is found at adjacent chemically symmetric interfaces. The local structure is proposed and simulated with a double channeling calculation which agrees qualitatively with our experiment. We demonstrate that local strain asymmetry is the likely cause of the electronic asymmetry of the interfaces. The electronic reconstruction at the interfaces extends much further than the chemical composition, varying from 0.5 to 1.2 nm. This distance corresponds to the length of charge transfer previously found in the (LaVO3)./(SrVO3). metal/insulating and the (LaAlO3)./(SrTiO3). insulating/insulating interfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000326087100003 Publication Date 2013-10-21
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 15 Open Access
Notes (up) Hercules; 246791 COUNTATOMS; 278510 VORTEX; 246102 IFOX; 312483 ESTEEM2; FWO; GOA XANES meets ELNES; esteem2jra3 ECASJO; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:112733UA @ admin @ c:irua:112733 Serial 1944
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Author Lebedev, O.I.; Van Tendeloo, G.; Cristiani, G.; Habermeier, H.-U.; Matveev, A.T.
Title Structure-properties relationship in ferromagnetic superconducting RuSr2GdCu2O8 Type A1 Journal article
Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 71 Issue Pages 134523,1-8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000228761800097 Publication Date 2005-04-28
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 16 Open Access
Notes (up) Iap V-1 Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ lucian @ c:irua:54747 Serial 3316
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Author Lebedev, O.I.; Van Tendeloo, G.; Attfield, J.P.; McLaughlin, A.C.
Title Defect structure of ferromagnetic superconducting RuSr2GdCu2O8 Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 73 Issue 22 Pages
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The structure and defect structure of superconducting ferromagnetic bulk RuSr2GdCu2O8 has been investigated using high-resolution transmission electron microscopy and high-resolution scanning transmission microscopy. Two distinct, but closely related structures, due to ordering of rotated RuO6 octahedra and due to Cu substitution in the Ru-O layer, have been revealed. The structure of Ru1-xSr2GdCu2+xO8-delta can be described as a periodic alteration along the c axis of CuO4 planes and RuO6 octahedra. The unit-cell parameters of this phase are root 2a(p) x root 2a(p) x 2c. The possible influence of this phase and defect structure on the sensitivity of the superconductivity and magnetic properties is discussed. Local defects such as 90 S domain boundaries, (130) antiphase boundaries, and the associated dislocations are analyzed.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000238696300115 Publication Date 2006-06-26
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 11 Open Access
Notes (up) Iap V-I Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:59707 Serial 619
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Author Nikolaev, I.V.; d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Balagurov, A.M.; Bobrikov, I.A.; Sheptyakov, D.V.; Pomjakushin, V.Y.; Pokholok, K.V.; Filimonov, D.S.; Van Tendeloo, G.; Antipov, E.V.
Title Crystal structure, phase transition, and magnetic ordering in perovskitelike Pb2-xBaxFe2O5 solid solutions Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 78 Issue 2 Pages 024426,1-12
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000258190200085 Publication Date 2008-07-24
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 29 Open Access
Notes (up) Iap Vi Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:70580 Serial 576
Permanent link to this record
 
 
Author Stefanovich, S.Y.; Belik, A.A.; Azuma, M.; Takano, M.; Baryshnikova, O.V.; Morozov, V.A.; Lazoryak, B.I.; Lebedev, O.I.; Van Tendeloo, G.
Title Antiferroelectric phase transition in Sr9In(PO4)7 Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 70 Issue Pages 172103,1-4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000225477000003 Publication Date 2004-11-12
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 17 Open Access
Notes (up) Iuap P5/01 Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:54744 Serial 135
Permanent link to this record
 
 
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 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 (up) Iwt; Fwo Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108769 Serial 1219
Permanent link to this record
 
 
Author Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Influence of Al concentration on the optoelectronic properties of Al-doped MgO Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 20 Pages 205129-5
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000311605000003 Publication Date 2012-11-28
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 (up) Iwt; Fwo Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:105137 Serial 1612
Permanent link to this record
 
 
Author Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
Title Stability of Sb-Te layered structures : first-principles study Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144114-144114,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000303115400004 Publication Date 2012-04-23
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 14 Open Access
Notes (up) Iwt; Fwo Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98255 Serial 3129
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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 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 (up) Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:101780 Serial 202
Permanent link to this record
 
 
Author Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D.
Title van der Waals bonding and the quasiparticle band structure of SnO from first principles Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 23 Pages 235210-235217
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000321061000003 Publication Date 2013-07-01
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 (up) IWT; FWO; Hercules Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:109596 Serial 3835
Permanent link to this record
 
 
Author Kuo, C.-T.; Lin, S.-C.; Ghiringhelli, G.; Peng, Y.; De Luca, G.M.; Di Castro, D.; Betto, D.; Gehlmann, M.; Wijnands, T.; Huijben, M.; Meyer-Ilse, J.; Gullikson, E.; Kortright, J.B.; Vailionis, A.; Gauquelin, N.; Verbeeck, J.; Gerber, T.; Balestrino, G.; Brookes, N.B.; Braicovich, L.; Fadley, C.S.
Title Depth-resolved resonant inelastic x-ray scattering at a superconductor/half-metallic-ferromagnet interface through standing wave excitation Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 98 Issue 23 Pages 235146
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We demonstrate that combining standing wave (SW) excitation with resonant inelastic x-ray scattering (RIXS) can lead to depth resolution and interface sensitivity for studying orbital and magnetic excitations in correlated oxide heterostructures. SW-RIXS has been applied to multilayer heterostructures consisting of a superconductor La1.85Sr0.15CuO4 (LSCO) and a half-metallic ferromagnet La0.67Sr0.33MnO3 (LSMO). Easily observable SW effects on the RIXS excitations were found in these LSCO/LSMO multilayers. In addition, we observe different depth distribution of the RIXS excitations. The magnetic excitations are found to arise from the LSCO/LSMO interfaces, and there is also a suggestion that one of the dd excitations comes from the interfaces. SW-RIXS measurements of correlated-oxide and other multilayer heterostructures should provide unique layer-resolved insights concerning their orbital and magnetic excitations, as well as a challenge for RIXS theory to specifically deal with interface effects.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000454160800004 Publication Date 2018-12-21
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 5 Open Access
Notes (up) J.V. and N.G. acknowledge ˝ funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:156784 Serial 5363
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Author Salje, E.K.H.; Zhang, H.; Idrissi, H.; Schryvers, D.; Carpenter, M.A.; Moya, X.; Planes, A.
Title Mechanical resonance of the austenite/martensite interface and the pinning of the martensitic microstructures by dislocations in Cu74.08Al23.13Be2.79 Type A1 Journal article
Year 2009 Publication Physical review: B: condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 80 Issue 13 Pages 134114,1-1134114,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A single crystal of Cu74.08Al23.13Be2.79 undergoes a martensitic phase transition at 246 and 232 K under heating and cooling, respectively. The phase fronts between the austenite and martensite regions of the sample are weakly mobile with a power-law resonance under external stress fields. Surprisingly, the martensite phase is elastically much harder than the austenite phase showing that interfaces between various crystallographic variants are strongly pinned and cannot be moved by external stress while the phase boundary between the austenite and martensite regions in the sample remains mobile. This unusual behavior was studied by dynamical mechanical analysis (DMA) and resonant ultrasound spectroscopy. The remnant strain, storage modulus, and internal friction were recorded simultaneously for different applied forces in DMA. With increasing forces, the remnant strain increases monotonously while the internal friction peak height shows a minimum at 300 mN. Transmission electron microscopy shows that the pinning is generated by dislocations which are inherited from the austenite phase.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000271351300033 Publication Date 2009-10-22
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 38 Open Access
Notes (up) Multimat Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:78542 Serial 1975
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Author Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M.
Title Electronic and transport properties of n-type monolayer black phosphorus at low temperatures Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 115436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399140700012 Publication Date 2017-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 12 Open Access
Notes (up) National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; Approved Most recent IF: 3.836
Call Number CMT @ cmt @ c:irua:142431 Serial 4564
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Author Schattschneider, P.; Verbeeck, J.; Mauchamp, V.; Jaouen, M.; Hamon, A.-L.
Title Real-space simulations of spin-polarized electronic transitions in iron Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 14 Pages 144418-144418,11
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract After the advent of energy-loss magnetic chiral dichroism (EMCD) in 2006, rapid progress in theoretical understanding and in experimental performance was achieved, recently demonstrating a spatial resolution of better than 2 nm. Similar to the x-ray magnetic circular dichroism technique, EMCD is used to study atom specific magnetic moments. The latest generation of electron microscopes opens the road to the mapping of spin moments on the atomic scale with this method. Here the theoretical background to reach this challenging aim is elaborated. Numerical simulations of the L3 transition in an Fe specimen, based on a combination of the density-matrix approach for inelastic electron scattering with the propagation of the probe electron in the lattice potential indicate the feasibility of single spin mapping in the electron microscope.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000282678900006 Publication Date 2010-10-08
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 11 Open Access
Notes (up) P.S. acknowledges the support of the Austrian Science Fund, Project No. I543-N20. Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:85029UA @ admin @ c:irua:85029 Serial 2832
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Author Juchtmans, R.; Verbeeck, J.
Title Orbital angular momentum in electron diffraction and its use to determine chiral crystal symmetries Type A1 Journal article
Year 2015 Publication Physical review: B: condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 134108
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In this work we present an alternative way to look at electron diffraction in a transmission electron microscope.

Instead of writing the scattering amplitude in Fourier space as a set of plane waves,we use the cylindrical Fourier transform to describe the scattering amplitude in a basis of orbital angular momentum (OAM) eigenstates. We show how working in this framework can be very convenient when investigating, e.g., rotation and screw-axis symmetries. For the latter we find selection rules on the OAM coefficients that unambiguously reveal the handedness of the screw axis. Detecting the OAM coefficients of the scattering amplitude thus offers the possibility to detect the handedness of crystals without the need for dynamical simulations, the thickness of the sample, nor the exact crystal structure. We propose an experimental setup to measure the OAM components where an image of the crystal is taken after inserting a spiral phase plate in the diffraction plane and perform multislice simulations on α quartz to demonstrate how the method indeed reveals the chirality. The experimental feasibility of the technique is discussed together with its main advantages with respect to chirality determination of screw axes. The method shows how the use of a spiral phase plate can be extended from a simple phase imaging technique to a tool to measure the local OAM decomposition of an electron wave, widening the field of interest well beyond chiral space group determination.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000362893100002 Publication Date 2015-10-14
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 16 Open Access
Notes (up) The authors acknowledge support from the FWO (As- pirant Fonds Wetenschappelijk Onderzoek–Vlaanderen), the EU under the Seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483-ESTEEM2, and ERC Starting Grant No. 278510 VORTEX; esteem2jra1; ECASJO; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:129417 c:irua:129417UA @ admin @ c:irua:129417 Serial 4089
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Author Schattschneider, P.; Schaffer, B.; Ennen, I.; Verbeeck, J.
Title Mapping spin-polarized transitions with atomic resolution Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 13 Pages 134422-134422,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The coupling of angstrom-sized electron probes with spin-polarized electronic transitions shows that the inelastically scattered probe electron is in a mixed state containing electron vortices with nonzero orbital angular momentum. These electrons create an asymmetric intensity distribution in energy filtered diffraction patterns, giving access to maps of the magnetic moments with atomic resolution. A feasibility experiment shows evidence of the predicted effect. Potential applications are column-by-column maps of magnetic ordering, and the creation of angstrom-sized free electrons with orbital angular momentum by inelastic scattering in a thin ferromagnetic foil.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000302608100004 Publication Date 2012-04-11
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 41 Open Access
Notes (up) The authors thank A. Bleloch, S. Loffler, and P. Nellist for fruitful discussions and suggestions. P.S. acknowledges financial support from the Austrian Science Fund, Project No. I543-N20. The support of the EPSRC for the SuperSTEM facility is gratefully acknowledged. J.V. acknowledges support from the European Research Council under the 7th Framework Program (FP7), ERC Grant No. 246791-COUNTATOMS and ERC Starting Grant No. 278510-VORTEX. ECASJO_; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97390UA @ admin @ c:irua:97390 Serial 1945
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Author Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A.
Title Single femtosecond laser pulse excitation of individual cobalt nanoparticles Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 20 Pages 205418
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000589602000005 Publication Date 2020-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited 1 Open Access OpenAccess
Notes (up) This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number EMAT @ emat @c:irua:174273 Serial 6669
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Author Gehrke, K.; Moshnyaga, V.; Samwer, K.; Lebedev, O.I.; Verbeeck, J.; Kirilenko, D.; Van Tendeloo, G.
Title Interface controlled electronic variations in correlated heterostructures Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 11 Pages 113101,1-113101,4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract An interface modification of (LaCa)MnO3-BaTiO3 superlattices was found to massively influence magnetic and magnetotransport properties. Moreover it determines the crystal structure of the manganite layers, changing it from orthorhombic (Pnma) for the conventional superlattice (cSL), to rhombohedral (R3̅ c) for the modified one (mSL). While the cSL shows extremely nonlinear ac transport, the mSL is an electrically homogeneous material. The observations go beyond an oversimplified picture of dead interface layers and evidence the importance of electronic correlations at perovskite interfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000281643200001 Publication Date 2010-09-07
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 9 Open Access
Notes (up) This work was supported by DFG via SFB 602, TPA2. Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:84249UA @ admin @ c:irua:84249 Serial 1691
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Author Moldovan, D.; Masir, M.R.; Covaci, L.; Peeters, F.M.
Title Resonant valley filtering of massive Dirac electrons Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 11 Pages 115431
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electrons in graphene, in addition to their spin, have two pseudospin degrees of freedom: sublattice and valley pseudospin. Valleytronics uses the valley degree of freedom as a carrier of information similarly to the way spintronics uses electron spin. We show how a double-barrier structure consisting of electric and vector potentials can be used to filter massive Dirac electrons based on their valley index. We study the resonant transmission through a finite number of barriers and we obtain the energy spectrum of a superlattice consisting of electric and vector potentials. When a mass term is included, the energy bands and energy gaps at the K and K′ points are different and they can be tuned by changing the potential.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000309173300004 Publication Date 2012-09-21
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 55 Open Access
Notes (up) This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro- GRAPHENE within the project CONGRAN, and the Flemish Science Foundation (FWO-Vl). Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:101835 Serial 2896
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Author Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
Title Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 081408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000359860700005 Publication Date 2015-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 124 Open Access
Notes (up) This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP). Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127754 Serial 4034
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue Pages 125416,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000254543000133 Publication Date 2008-03-18
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 1392 Open Access
Notes (up) This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP. Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:69634 Serial 67
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Author Muñoz, W.A.; Covaci, L.; Peeters, F.M.
Title Superconducting current and proximity effect in ABA and ABC multilayer graphene Josephson junctions Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 88 Pages 214502
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using a numerical tight-binding approach based on the Chebyshev–Bogoliubov–de Gennes method we describe Josephson junctions made of multilayer graphene contacted by top superconducting gates. Both Bernal (ABA) and rhombohedral (ABC) stacking are considered and we find that the type of stacking has a strong effect on the proximity effect and the supercurrent flow. For both cases the pair amplitude shows a polarization between dimer and nondimer atoms, being more pronounced for rhombohedral stacking. Even though the proximity effect in nondimer sites is enhanced when compared to single-layer graphene, we find that the supercurrent is suppressed. The spatial distribution of the supercurrent shows that for Bernal stacking the current flows only in the topmost layers while for rhombohedral stacking the current flows throughout the whole structure.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000328569900004 Publication Date 2013-12-02
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 4 Open Access
Notes (up) This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number CMT @ cmt @ c:irua:128896 Serial 3962
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Author Muñoz, W.A.; Covaci, L.; Peeters, F.M.
Title Disordered graphene Josephson junctions Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 054506
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000349436500001 Publication Date 2015-02-06
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 (up) This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:129192 Serial 3961
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title Defect-induced faceted blue phosphorene nanotubes Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 104104
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000361037200006 Publication Date 2015-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes (up) This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, department EWI. Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127837 Serial 4033
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