Home << 1 2 3 4 5 6 7 8 9 >>
List View
 | 
Citations
 | 
Details
   web
Records
Author (down) Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D.
Title Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study Type A1 Journal article
Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 90 Issue 15 Pages 155124
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343773200001 Publication Date 2014-10-20
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 30 Open Access
Notes ; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; Approved Most recent IF: 3.836; 2014 IF: 3.736
Call Number UA @ lucian @ c:irua:119527 Serial 800
Permanent link to this record
 
 
Author (down) Gonzalez, A.; Partoens, B.; Peeters, F.M.
Title Padé approximants for the groundstate energy of closed-shell quantum dots Type A1 Journal article
Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 56 Issue Pages 15740-15743
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000071251000036 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; 1997 IF: NA
Call Number UA @ lucian @ c:irua:19270 Serial 2550
Permanent link to this record
 
 
Author (down) Gonzalez, A.; Partoens, B.; Matulis, A.; Peeters, F.M.
Title Ground-state energy of confined bosons in two dimensions Type A1 Journal article
Year 1999 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 59 Issue Pages 1653-1656
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000078291000027 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 13 Open Access
Notes Approved Most recent IF: 3.836; 1999 IF: NA
Call Number UA @ lucian @ c:irua:24159 Serial 1387
Permanent link to this record
 
 
Author (down) Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A.
Title Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster Type A1 Journal article
Year 2005 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 71 Issue Pages 021501,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000228245700023 Publication Date 2005-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 8 Open Access
Notes Approved Most recent IF: 2.366; 2005 IF: 2.418
Call Number UA @ lucian @ c:irua:62445 Serial 3251
Permanent link to this record
 
 
Author (down) Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
Title Structural transitions in monolayer MOS2 by lithium adsorption Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 10602-10609
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000354912200051 Publication Date 2015-04-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 96 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services 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: 4.536; 2015 IF: 4.772
Call Number c:irua:126409 Serial 3270
Permanent link to this record
 
 
Author (down) Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E.
Title New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy Type A1 Journal article
Year 2017 Publication Journal of physics : conference series Abbreviated Journal
Volume 791 Issue 791 Pages 012021
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400610500021 Publication Date 2017-02-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. Approved Most recent IF: NA
Call Number CMT @ cmt @ c:irua:140850 Serial 4426
Permanent link to this record
 
 
Author (down) Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M.
Title Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 Type A1 Journal article
Year 2011 Publication New journal of physics Abbreviated Journal New J Phys
Volume 13 Issue 6 Pages 063002-063002,11
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000292137500002 Publication Date 2011-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 98 Open Access
Notes Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.786; 2011 IF: 4.177
Call Number UA @ lucian @ c:irua:89555 Serial 1008
Permanent link to this record
 
 
Author (down) Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Erratum : First-principles study of possible shallow donors in ZnAl2O4 spinel [Phys. Rev. B 87, 174101 (2013)] Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 5 Pages 059905-2
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000323572600009 Publication Date 2013-08-27
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; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:110015 Serial 1080
Permanent link to this record
 
 
Author (down) 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 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 (down) Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Accurate pseudopotential description of the GW bandstructure of ZnO Type A1 Journal article
Year 2011 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 182 Issue 9 Pages 2029-2031
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000292675100062 Publication Date 2011-02-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.936 Times cited 18 Open Access
Notes ; ; Approved Most recent IF: 3.936; 2011 IF: 3.268
Call Number UA @ lucian @ c:irua:90761 Serial 51
Permanent link to this record
 
 
Author (down) Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The quasiparticle band structure of zincblende and rocksalt ZnO Type A1 Journal article
Year 2010 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 22 Issue 12 Pages 125505,1-125505,7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000275496600010 Publication Date 2010-03-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 53 Open Access
Notes Iwt; Fwo; Bof-Nio Approved Most recent IF: 2.649; 2010 IF: 2.332
Call Number UA @ lucian @ c:irua:81531 Serial 2802
Permanent link to this record
 
 
Author (down) Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B.
Title Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential Type A1 Journal article
Year 2012 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 24 Issue 20 Pages 205503-205503,9
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000303507100009 Publication Date 2012-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 113 Open Access
Notes Iwt; Fwo Approved Most recent IF: 2.649; 2012 IF: 2.355
Call Number UA @ lucian @ c:irua:98222 Serial 1017
Permanent link to this record
 
 
Author (down) Dixit, H.; Lamoen, D.; Partoens, B.
Title Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions Type A1 Journal article
Year 2013 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 25 Issue 3 Pages 035501-35505
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000313100500010 Publication Date 2012-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 7 Open Access
Notes Fwo Approved Most recent IF: 2.649; 2013 IF: 2.223
Call Number UA @ lucian @ c:irua:105296 Serial 2801
Permanent link to this record
 
 
Author (down) De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A.
Title Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries Type A1 Journal article
Year 2018 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 30 Issue 23 Pages 8521-8527
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000453489300014 Publication Date 2018-11-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 7 Open Access
Notes ; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:156235 Serial 5227
Permanent link to this record
 
 
Author (down) De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
Title Correlation and current anomalies in helical quantum dots Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 94 Pages 155111
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000385242200001 Publication Date 2016-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:137234 Serial 4351
Permanent link to this record
 
 
Author (down) De Beule, C.; Zarenia, M.; Partoens, B.
Title Transmission in graphene-topological insulator heterostructures Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 115424
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000399216700004 Publication Date 2017-03-22
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 4 Open Access
Notes ; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:143652 Serial 4609
Permanent link to this record
 
 
Author (down) De Beule, C.; Saniz, R.; Partoens, B.
Title Crystalline topological states at a topological insulator junction Type A1 Journal article
Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
Volume 128 Issue 128 Pages 144-151
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000472693100013 Publication Date 2018-01-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.059 Times cited Open Access
Notes ; ; Approved Most recent IF: 2.059
Call Number UA @ admin @ c:irua:161391 Serial 5385
Permanent link to this record
 
 
Author (down) De Beule, C.; Partoens, B.
Title Gapless interface states at the junction between two topological insulators Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 11 Pages 115113-115116
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We consider a junction between two topological insulators and calculate the properties of the interface states with an effective low-energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close resemblance to bilayer graphene, as both result from the hybridization of Dirac cones. We find gapless interface states not only when the helicity directions of the topological surface states are oppositely oriented, but they can also exist if they are equally oriented. Furthermore, we find that the existence of the interface states can be understood from the closing of the bulk gap when the helicity changes orientation. Recently superluminal tachyonic excitations were also claimed to exist at the interface between topological insulators. However, here we show that these interface states do not exist. DOI: 10.1103/PhysRevB.87.115113
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000316101100002 Publication Date 2013-03-08
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 8 Open Access
Notes ; The authors would like to thank Dr. O. Leenaerts for the helpful discussions. This work was supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108282 Serial 1316
Permanent link to this record
 
 
Author (down) de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W.
Title Flow analyses in the lower airways: patient-specific model and boundary conditions Type A1 Journal article
Year 2008 Publication Medical engineering and physics Abbreviated Journal Med Eng Phys
Volume 30 Issue 7 Pages 872-879
Keywords A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000259768300009 Publication Date 2007-12-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4533; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.819 Times cited 82 Open Access
Notes Approved Most recent IF: 1.819; 2008 IF: 2.216
Call Number UA @ lucian @ c:irua:71693 Serial 1224
Permanent link to this record
 
 
Author (down) Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
Title A first principles study of p-type defects in LaCrO3 Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 34 Pages 22870-22876
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000408671600026 Publication Date 2017-08-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 16 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:145621 Serial 4735
Permanent link to this record
 
 
Author (down) Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
Title Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host Type A1 Journal article
Year 2017 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 7 Issue 7 Pages 4453-4459
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393751300030 Publication Date 2017-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 9 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 3.108
Call Number UA @ lucian @ c:irua:141543 Serial 4528
Permanent link to this record
 
 
Author (down) Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B.
Title Perovskite transparent conducting oxides : an ab initio study Type A1 Journal article
Year 2013 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 25 Issue 41 Pages 415503
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000324920400011 Publication Date 2013-09-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 17 Open Access
Notes FWO;Hercules Approved Most recent IF: 2.649; 2013 IF: 2.223
Call Number UA @ lucian @ c:irua:110495 Serial 2574
Permanent link to this record
 
 
Author (down) Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
Title van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 23139-23146
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000382109300040 Publication Date 2016-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 6 Open Access
Notes ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:135701 Serial 4311
Permanent link to this record
 
 
Author (down) Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 2 Open Access Not_Open_Access: Available from 01.11.2019
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 1.815
Call Number UA @ lucian @ c:irua:146646 Serial 4795
Permanent link to this record
 
 
Author (down) Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
Title 30-band k\cdot p model of electron and hole states in silicon quantum wells Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 20 Pages 205306
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000327161500007 Publication Date 2013-11-20
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 10 Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:112704 Serial 18
Permanent link to this record
 
 
Author (down) Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M.
Title The interband optical absorption in silicon quantum wells : application of the 30-band k . p model Type A1 Journal article
Year 2014 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 104 Issue 24 Pages 242103
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interband optical absorption in Si/SiO2 quantum wells is calculated as function of the well width (W) and the evolution from an indirect to a direct gap material as function of the well width is investigated. In order to compute the electron states in the conduction band, the 30-band k . p model is employed, whereas the 6-band Luttinger-Kohn model is used for the hole states. We found that the effective direct band gap in the quantum well agrees very well with the W-2 scaling result of the single-band model. The interband matrix elements for linear polarized light oscillate with the quantum well width, which agrees qualitatively with a single band calculation. Our theoretical results indicate that the absorption can be maximized by a proper choice of the well width. However, the obtained absorption coefficients are at least an order of magnitude smaller than for a typical direct semiconductor even for a well width of 2 nm. (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000337915000033 Publication Date 2014-06-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951;1077-3118; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 1 Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; Approved Most recent IF: 3.411; 2014 IF: 3.302
Call Number UA @ lucian @ c:irua:118448 Serial 1689
Permanent link to this record
 
 
Author (down) Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M.
Title The 30-band k . p theory of valley splitting in silicon thin layers Type A1 Journal article
Year 2016 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 28 Issue 28 Pages 195303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000374394700009 Publication Date 2016-04-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.649 Times cited Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; Approved Most recent IF: 2.649
Call Number UA @ lucian @ c:irua:133610 Serial 4261
Permanent link to this record
 
 
Author (down) Cornelissens, Y.G.; Partoens, B.; Peeters, F.M.
Title Transition from two-dimensional to three-dimensional classical artificial atoms Type A1 Journal article
Year 2000 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 8 Issue Pages 314-322
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000165183000003 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 16 Open Access
Notes Approved Most recent IF: 2.221; 2000 IF: 0.878
Call Number UA @ lucian @ c:irua:34349 Serial 3700
Permanent link to this record
 
 
Author (down) Claes, J.; Partoens, B.; Lamoen, D.
Title Decoupled DFT-1/2 method for defect excitation energies Type A1 Journal Article
Year 2023 Publication Physical Review B Abbreviated Journal Phys. Rev. B
Volume 108 Issue 12 Pages 125306
Keywords A1 Journal Article; Condensed Matter Theory (CMT) ;
Abstract The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001089302800003 Publication Date 2023-09-25
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 Open Access Not_Open_Access
Notes This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number CMT @ cmt @c:irua:201287 Serial 8976
Permanent link to this record
 
 
Author (down) Chirayath, V.A.; Callewaert, V.; Fairchild, A.J.; Chrysler, M.D.; Gladen, R.W.; Mcdonald, A.D.; Imam, S.K.; Shastry, K.; Koymen, A.R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A.H.
Title Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation Type A1 Journal article
Year 2017 Publication Nature communications Abbreviated Journal Nat Commun
Volume 8 Issue 8 Pages 16116
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405398200001 Publication Date 2017-07-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 20 Open Access
Notes The experiments in this work were supported by the grant NSF DMR 1508719. A.H.W and A.R.K. gratefully acknowledge support for the building of advanced positron beam through the grant NSF DMR MRI 1338130. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this work were in part provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. Approved Most recent IF: 12.124
Call Number CMT @ cmt @ c:irua:144625 Serial 4627
Permanent link to this record