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| Author | Peelaers, H.; Partoens, B.; Peeters, F.M. | ||||
| Title | Formation and segregation energies of B and P doped and BP codoped silicon nanowires | Type | A1 Journal article | ||
| Year | 2006 | Publication | Nano letters | Abbreviated Journal  |
Nano Lett |
| Volume | 6 | Issue | 12 | Pages | 2781-2784 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington | Editor | ||
| Language | Wos | 000242786500026 | Publication Date | 2006-11-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984;1530-6992; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.712 | Times cited | 94 | Open Access | |
| Notes | Approved | Most recent IF: 12.712; 2006 IF: 9.960 | |||
| Call Number | UA @ lucian @ c:irua:62381 | Serial | 1248 | ||
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| Author | Peelaers, H.; Partoens, B.; Peeters, F.M. | ||||
| Title | Phonon band structure of Si nanowires: a stability analysis | Type | A1 Journal article | ||
| Year | 2009 | Publication | Nano letters | Abbreviated Journal |
Nano Lett |
| Volume | 9 | Issue | 1 | Pages | 107-111 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington | Editor | ||
| Language | Wos | 000262519100020 | Publication Date | 2008-12-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984;1530-6992; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.712 | Times cited | 51 | Open Access | |
| Notes | Approved | Most recent IF: 12.712; 2009 IF: 9.991 | |||
| Call Number | UA @ lucian @ c:irua:76022 | Serial | 2601 | ||
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| Author | Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V | ||||
| Title | Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation | Type | A1 Journal article | ||
| Year | 2020 | Publication | Nano Letters | Abbreviated Journal |
Nano Lett |
| Volume | 20 | Issue | 5 | Pages | 3808-3818 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000535255300114 | Publication Date | 2020-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.8 | Times cited | 16 | Open Access | |
| Notes | ; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; | Approved | Most recent IF: 10.8; 2020 IF: 12.712 | ||
| Call Number | UA @ admin @ c:irua:170264 | Serial | 6507 | ||
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| Author | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
| Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
| Year | 2019 | Publication | MRS advances | Abbreviated Journal |
MRS Adv. |
| Volume | 4 | Issue | 14 | Pages | 813-820 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
| Notes | We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by 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. | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
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| Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
| Title | Adsorption of small molecules on graphene | Type | A1 Journal article | ||
| Year | 2009 | Publication | Microelectronics journal | Abbreviated Journal |
Microelectron J |
| Volume | 40 | Issue | 4/5 | Pages | 860-862 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Luton | Editor | ||
| Language | Wos | 000265870200058 | Publication Date | 2008-12-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.163 | Times cited | 116 | Open Access | |
| Notes | Approved | Most recent IF: 1.163; 2009 IF: 0.778 | |||
| Call Number | UA @ lucian @ c:irua:77030 | Serial | 65 | ||
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| Author | Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. | ||||
| Title | Dielectric mismatch effect on coupled impurity states in a freestanding nanowire | Type | A1 Journal article | ||
| Year | 2009 | Publication | Microelectronics journal | Abbreviated Journal |
Microelectron J |
| Volume | 40 | Issue | 3 | Pages | 446-448 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance di between the two impurities. The dependence of the binding energy on the wire radius R and the distance di between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Luton | Editor | ||
| Language | Wos | 000264694700017 | Publication Date | 2008-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.163 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 1.163; 2009 IF: 0.778 | |||
| Call Number | UA @ lucian @ c:irua:76410 | Serial | 690 | ||
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| Author | Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. | ||||
| Title | Neutral shallow donors near a metallic interface | Type | A1 Journal article | ||
| Year | 2009 | Publication | Microelectronics journal | Abbreviated Journal |
Microelectron J |
| Volume | 40 | Issue | 4/5 | Pages | 753-755 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The effect of a metallic gate on the bound states of a shallow donor located near the gate is studied. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anti-crossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Luton | Editor | ||
| Language | Wos | 000265870200024 | Publication Date | 2009-02-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.163 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 1.163; 2009 IF: 0.778 | |||
| Call Number | UA @ lucian @ c:irua:77029 | Serial | 2296 | ||
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| Author | Janssens, K.L.; Partoens, B.; Peeters, F.M. | ||||
| Title | Type II quantum dots in magnetic fields: excitonic behaviour | Type | A1 Journal article | ||
| Year | 2003 | Publication | Microelectronics journal | Abbreviated Journal |
Microelectron J |
| Volume | 34 | Issue | Pages | 347-350 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Luton | Editor | ||
| Language | Wos | 000183607400007 | Publication Date | 2003-04-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.163 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 1.163; 2003 IF: 0.565 | |||
| Call Number | UA @ lucian @ c:irua:62450 | Serial | 3790 | ||
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| Author | 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. | ||||
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| 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 | ||
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| Author | Partoens, B.; Matulis, A.; Peeters, F.M. | ||||
| Title | Magnetoplasma excitations in vertically coupled quantum dot systems | Type | A1 Journal article | ||
| Year | 1999 | Publication | Materials science forum | Abbreviated Journal |
Mater Sci Forum |
| Volume | 297/298 | Issue | Pages | 225-228 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000080081600043 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0255-5476; 1662-9752 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:24176 | Serial | 1920 | ||
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| Author | Partoens, B.; Peeters, F.M. | ||||
| Title | Classical artificial two-dimensional atoms: the Thomson model | Type | A1 Journal article | ||
| Year | 1997 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 9 | Issue | Pages | 5383-5393 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | A1997XH14500007 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 52 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 1997 IF: 1.479 | |||
| Call Number | UA @ lucian @ c:irua:19291 | Serial | 362 | ||
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| Author | Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. | ||||
| Title | Electronic and optical properties of core-shell nanowires in a magnetic field | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 26 | Issue | 9 | Pages | 095501-95512 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000331954500006 | Publication Date | 2014-02-12 | |
| 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 | 10 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; | Approved | Most recent IF: 2.649; 2014 IF: 2.346 | ||
| Call Number | UA @ lucian @ c:irua:115845 | Serial | 998 | ||
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| Author | 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. | ||||
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| 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 | ||
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| Author | Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. | ||||
| Title | Exciton states in cylindrical nanowires | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 18 | Issue | 16 | Pages | 3951-3966 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000237749000013 | Publication Date | 2006-04-04 | |
| 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 | 27 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2006 IF: 2.038 | |||
| Call Number | UA @ lucian @ c:irua:59473 | Serial | 1118 | ||
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| Author | Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. | ||||
| Title | Hydrogen adsorption on nitrogen and boron doped graphene | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 27 | Issue | 27 | Pages | 425502 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. | ||||
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| Language | English | Wos | 000362573500008 | Publication Date | 2015-10-06 |
| 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 | 20 | Open Access | |
| Notes | This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. | Approved | Most recent IF: 2.649; 2015 IF: 2.346 | ||
| Call Number | c:irua:128759 | Serial | 3971 | ||
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| Author | Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M. | ||||
| Title | Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters | Type | A1 Journal article | ||
| Year | 2009 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 21 | Issue | 15 | Pages | 155301,1-155301,7 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000264708600007 | Publication Date | 2009-03-18 | |
| 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 | 2 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2009 IF: 1.964 | |||
| Call Number | UA @ lucian @ c:irua:76412 | Serial | 1384 | ||
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| Author | Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. | ||||
| Title | Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 24 | Issue | 13 | Pages | 135302-135302,10 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000302120100007 | Publication Date | 2012-03-06 | |
| 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 | 13 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; | Approved | Most recent IF: 2.649; 2012 IF: 2.355 | ||
| Call Number | UA @ lucian @ c:irua:97763 | Serial | 1479 | ||
| Permanent link to this record | |||||
| Author | 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 | 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 | 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 | Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. | ||||
| Title | Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 28 | Issue | 28 | Pages | 195301 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000374394700007 | Publication Date | 2016-04-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 2.649 | |||
| Call Number | UA @ lucian @ c:irua:133611 | Serial | 4185 | ||
| Permanent link to this record | |||||
| Author | 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 | Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. | ||||
| Title | Ab initio study of hydrogenic effective mass impurities in Si nanowires | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics : condensed matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 29 | Issue | 29 | Pages | 095303 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000395103900002 | Publication Date | 2017-01-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 1 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; | Approved | Most recent IF: 2.649 | ||
| Call Number | UA @ lucian @ c:irua:142447 | Serial | 4584 | ||
| Permanent link to this record | |||||
| Author | Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. | ||||
| Title | Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physics-Condensed Matter | Abbreviated Journal |
J Phys-Condens Mat |
| Volume | 33 | Issue | 32 | Pages | 325702 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000666698000001 | Publication Date | 2021-05-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 2.649 | |||
| Call Number | UA @ admin @ c:irua:179647 | Serial | 6974 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal |
J Phys Chem Solids |
| Volume | 74 | Issue | 1 | Pages | 45-50 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000311062500009 | Publication Date | 2012-08-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 36 | Open Access | |
| Notes | Fwo; Bof-Nio | Approved | Most recent IF: 2.059; 2013 IF: 1.594 | ||
| Call Number | UA @ lucian @ c:irua:101782 | Serial | 3004 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal |
J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
| Permanent link to this record | |||||
| Author | 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. | ||||
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| 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 | Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
| Title | First-principles investigation of bilayer fluorographene | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal |
J Phys Chem C |
| Volume | 116 | Issue | 36 | Pages | 19240-19245 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000308631300022 | Publication Date | 2012-08-21 | |
| 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 | 39 | Open Access | |
| Notes | ; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | ||
| Call Number | UA @ lucian @ c:irua:101842 | Serial | 1211 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. | ||||
| Title | Graphane- and fluorographene-based quantum dots | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal |
J Phys Chem C |
| Volume | 117 | Issue | 31 | Pages | 16242-16247 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000323082300046 | Publication Date | 2013-07-15 | |
| 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 | 14 | Open Access | |
| Notes | FWO; GOW; Hercules | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | ||
| Call Number | UA @ lucian @ c:irua:109457 | Serial | 1367 | ||
| Permanent link to this record | |||||
| Author | 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. | ||||
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| 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 | ||
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