Home | << 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 >> |
Records | |||||
---|---|---|---|---|---|
Author | Verreck, D.; Van de Put, M.L.; Verhulst, A.S.; Sorée, B.; Magnus, W.; Dabral, A.; Thean, A.; Groeseneken, G. | ||||
Title | 15-band spectral envelope function formalism applied to broken gap tunnel field-effect transistors | Type | P1 Proceeding | ||
Year | 2015 | Publication | 18th International Workshop On Computational Electronics (iwce 2015) | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
Abstract | A carefully chosen heterostructure can significantly boost the performance of tunnel field-effect transistors (TFET). Modelling of these hetero-TFETs requires a quantum mechanical (QM) approach with an accurate band structure to allow for a correct description of band-to-band-tunneling. We have therefore developed a fully QM 2D solver, combining for the first time a full zone 15-band envelope function formalism with a spectral approach, including a heterostructure basis set transformation. Simulations of GaSb/InAs broken gap TFETs illustrate the wide body capabilities and transparant transmission analysis of the formalism. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Ieee | Place of Publication | New york | Editor | |
Language | Wos | 000380398200055 | Publication Date | 2015-10-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 978-0-692-51523-5 | 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:134998 | Serial | 4131 | ||
Permanent link to this record | |||||
Author | Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. | ||||
Title | 2D ferromagnetism at finite temperatures under quantum scrutiny | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
Volume | 117 | Issue | 5 | Pages | 052401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000559330100001 | Publication Date | 2020-08-03 | |
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 | 4 | Times cited | 8 | Open Access | |
Notes | ; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; | Approved | Most recent IF: 4; 2020 IF: 3.411 | ||
Call Number | UA @ admin @ c:irua:171176 | Serial | 6445 | ||
Permanent link to this record | |||||
Author | Milošević, M.V.; Mandrus, D. | ||||
Title | 2D quantum materials : magnetism and superconductivity | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 130 | Issue | 18 | Pages | 180401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000720289900004 | Publication Date | 2021-11-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:184090 | Serial | 6963 | ||
Permanent link to this record | |||||
Author | Bogaerts, R.; de Keyser, A.; van Bockstal, L.; van der Burgt, M.; van Esch, A.; Provoost, R.; Silverans, R.; Herlach, F.; Swinnen, B.; van de Stadt, A.F.W.; Koenraad, P.M.; Wolter, J.H.; Karavolas, V.C.; Peeters, F.M.; van de Graaf, W.; Borghs, G. | ||||
Title | 2D semiconductors at the Leuven pulsed field facility | Type | A1 Journal article | ||
Year | 1997 | Publication | Physicalia magazine | Abbreviated Journal | |
Volume | 19 | Issue | Pages | 229-239 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Gent | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0770-0520 | ISBN | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:19257 | Serial | 7 | ||
Permanent link to this record | |||||
Author | 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 | Vinchurkar, S.; De Backer, L.; Vos, W.; Van Holsbeke, C.; de Backer, J.; de Backer, W. | ||||
Title | A case series on lung deposition analysis of inhaled medication using functional imaging based computational fluid dynamics in asthmatic patients : effect of upper airway morphology and comparison with in vivo data | Type | A1 Journal article | ||
Year | 2012 | Publication | Inhalation Toxicology | Abbreviated Journal | Inhal Toxicol |
Volume | 24 | Issue | 2 | Pages | 81-88 |
Keywords | A1 Journal article; Pharmacology. Therapy; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP) | ||||
Abstract | Context: Asthma affects 20 million Americans resulting in an economic burden of approximately $18 billion in the US alone (Allergies and Asthma Foundation 2000; National Center for Environmental Health (NCEH) 1999). Research studies based on differences in patient-specific airway morphology for asthma and the associated effect on deposition of inhaled aerosols are currently not available in the literature. Therefore, the role of morphological variations such as upper airway (extrathoracic) occlusion is not well documented. Objective: Functional imaging based computational fluid dynamics (CFD) of the respiratory airways for five asthmatic subjects is performed in this study using computed tomography (CT) based patient-specific airway models and boundary conditions. Methods: CT scans for 5 asthma patients were used to reconstruct 3D lung models using segmentation software. An averaged inhalation profile and patient-specific lobar flow distribution were used to perform the simulation. The simulations were used to obtain deposition for BDP/Formoterol (R) HFA pMDI in the patient-specific airway models. Results: The lung deposition obtained using CFD was in excellent agreement with available in vivo data using the same product. Specifically, CFD resulted in 30% lung deposition, whereas in vivo lung deposition was reported to be approximately 31%. Conclusion: It was concluded that a combination of patient-specific airway models and lobar boundary conditions can be used to obtain accurate lung deposition estimates. Lower lung deposition can be expected for patients with higher extrathoracic resistance. Novel respiratory drug delivery devices need to accommodate population subgroups based on these morphological and anatomical differences in addition to subject age. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000299744800001 | Publication Date | 2012-01-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0895-8378;1091-7691; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.751 | Times cited | 36 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 1.751; 2012 IF: 1.894 | ||
Call Number | UA @ lucian @ c:irua:96238 | Serial | 286 | ||
Permanent link to this record | |||||
Author | Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. | ||||
Title | A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemistry of materials | Abbreviated Journal | |
Volume | 35 | Issue | 24 | Pages | 10403-10415 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
Abstract | Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001133000900001 | Publication Date | 2023-12-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 8.6 | Times cited | Open Access | ||
Notes | The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. 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: 8.6; 2023 IF: 9.466 | ||
Call Number | UA @ admin @ c:irua:202836 | Serial | 8999 | ||
Permanent link to this record | |||||
Author | Chang, C.C.; Michels, J.G.; Cheng, H.H.; Nicholas, R.J.; Peeters, F.M.; Wu, X.G.; Ossau, W.; Waag, A.; Landwehr, G. | ||||
Title | A cyclotron resonance study of the resonant polaron coupling in CdTe/CdMgTe quantum wells | Type | P3 Proceeding | ||
Year | 1997 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 383-386 | ||
Keywords | P3 Proceeding; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | World Scientific | Place of Publication | Singapore | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:19306 | Serial | 605 | ||
Permanent link to this record | |||||
Author | Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H. | ||||
Title | A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties | Type | A1 Journal article | ||
Year | 2021 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
Volume | 118 | Issue | 20 | Pages | 203103 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000691329900002 | Publication Date | 2021-05-20 | |
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 | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.411 | |||
Call Number | UA @ admin @ c:irua:181725 | Serial | 6980 | ||
Permanent link to this record | |||||
Author | Kocabas, T.; Cakir, D.; Gulseren, O.; Ay, F.; Perkgoz, N.K.; Sevik, C. | ||||
Title | A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals | Type | A1 Journal article | ||
Year | 2018 | Publication | Nanoscale | Abbreviated Journal | |
Volume | 10 | Issue | 16 | Pages | 7803-7812 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000431030000054 | Publication Date | 2018-03-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:193785 | Serial | 7388 | ||
Permanent link to this record | |||||
Author | 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 | Bafekry, A.; Stampfl, C.; Shayesteh, S.F. | ||||
Title | A first-principles study of C3N nanostructures : control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons | Type | A1 Journal article | ||
Year | 2020 | Publication | Chemphyschem | Abbreviated Journal | Chemphyschem |
Volume | 21 | Issue | 2 | Pages | 164-174 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3N nanoribbons, as well as the radius and length of C3N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000503453100001 | Publication Date | 2019-11-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.9 | Times cited | 27 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 2.9; 2020 IF: 3.075 | ||
Call Number | UA @ admin @ c:irua:165045 | Serial | 6282 | ||
Permanent link to this record | |||||
Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
Title | A first-principles study of stable few-layer penta-silicene | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 18486-18492 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000379486200077 | Publication Date | 2016-06-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 42 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources 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: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134942 | Serial | 4132 | ||
Permanent link to this record | |||||
Author | Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
Title | A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet | Type | A1 Journal article | ||
Year | 2020 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 157 | Issue | 157 | Pages | 371-384 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000502548500044 | Publication Date | 2019-10-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 10.9 | Times cited | 49 | Open Access | |
Notes | ; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; | Approved | Most recent IF: 10.9; 2020 IF: 6.337 | ||
Call Number | UA @ admin @ c:irua:165024 | Serial | 6283 | ||
Permanent link to this record | |||||
Author | Lujan, G.S.; Sorée, B.; Magnus, W.; de Meyer, K. | ||||
Title | A method to calculate tunneling leakage currents in silicon inversion layers | Type | A1 Journal article | ||
Year | 2006 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 100 | Issue | 3 | Pages | 033708,1-5 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000239764100051 | Publication Date | 2006-08-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 2.068; 2006 IF: 2.316 | |||
Call Number | UA @ lucian @ c:irua:60963 | Serial | 2016 | ||
Permanent link to this record | |||||
Author | Vandenberghe, W.G.; Verhulst, A.S.; Kao, K.-H.; De Meyer, K.; Sorée, B.; Magnus, W.; Groeseneken, G. | ||||
Title | A model determining optimal doping concentration and material's band gap of tunnel field-effect transistors | Type | A1 Journal article | ||
Year | 2012 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 100 | Issue | 19 | Pages | 193509-193509,4 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We develop a model for the tunnel field-effect transistor (TFET) based on the Wentzel-Kramer-Brillouin approximation which improves over existing semi-classical models employing generation rates. We hereby introduce the concept of a characteristic tunneling length in direct semiconductors. Based on the model, we show that a limited density of states results in an optimal doping concentration as well as an optimal material's band gap to obtain the highest TFET on-current at a given supply voltage. The observed optimal-doping trend is confirmed by 2-dimensional quantum-mechanical simulations for silicon and germanium. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4714544] | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000304108000098 | Publication Date | 2012-05-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 25 | Open Access | |
Notes | ; William Vandenberghe gratefully acknowledges the support of a Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). This work was supported by IMEC's Industrial Affiliation Program. ; | Approved | Most recent IF: 3.411; 2012 IF: 3.794 | ||
Call Number | UA @ lucian @ c:irua:98948 | Serial | 2105 | ||
Permanent link to this record | |||||
Author | Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. | ||||
Title | A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods | Type | A1 Journal article | ||
Year | 2011 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 49 | Issue | 6 | Pages | 2007-2021 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000288689900025 | Publication Date | 2011-01-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 10 | Open Access | |
Notes | ; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; | Approved | Most recent IF: 6.337; 2011 IF: 5.378 | ||
Call Number | UA @ lucian @ c:irua:89660 | Serial | 2201 | ||
Permanent link to this record | |||||
Author | Lujan, G.S.; Magnus, W.; Soree, B.; Pourghaderi, M.A.; Veloso, A.; van Dal, M.J.H.; Lauwers, A.; Kubicek, S.; De Gendt, S.; Heyns, M.; De Meyer, K.; | ||||
Title | A new method to calculate leakage current and its applications for sub-45nm MOSFETs | Type | H1 Book chapter | ||
Year | 2005 | Publication | Solid-State Device Research (ESSDERC), European Conference T2 – ESSDERC 2005 : proceedings of 35th European Solid-State Device Research Conference, September 12-16, 2005, Grenoble, France | Abbreviated Journal | |
Volume | Issue | Pages | 489-492 | ||
Keywords | H1 Book chapter; Condensed Matter Theory (CMT) | ||||
Abstract | This paper proposes a new quantum mechanical model for the calculation of leakage currents. The model incorporates both variational calculus and the transfer matrix method to compute the subband energies and the life times of the inversion layer states. The use of variational calculus simplifies the subband energy calculation due to the analytical firm of the wave functions, which offers an attractive perspective towards the calculation of the electron mobility in the channel. The model can be extended to high-k dielectrics with several layers. Good agreement between experimental data and simulation results is obtained for metal gate capacitors. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Ieee | Place of Publication | S.l. | Editor | |
Language | Wos | 000236176200114 | Publication Date | 2005-12-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | 0-7803-9203-5 | 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:103691 | Serial | 2323 | ||
Permanent link to this record | |||||
Author | Carrillo-Nuñez, H.; Magnus, W.; Peeters, F.M. | ||||
Title | A non-linear variational principle for the self-consistent solution of Poisson's equation and a transport equation in the local density approximation | Type | P1 Proceeding | ||
Year | 2010 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 171-174 | ||
Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Ieee | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 978-1-4244-7699-2 | 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:85824 | Serial | 2347 | ||
Permanent link to this record | |||||
Author | Alexandrov, A.L.; Schweigert, I.V.; Peeters, F.M. | ||||
Title | A non-Maxwellian kinetic approach for charging of dust particles in discharge plasmas | Type | A1 Journal article | ||
Year | 2008 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 10 | Issue | Pages | 093025,1-093025,12 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Nanoparticle charging in a capacitively coupled radio frequency discharge in argon is studied using a particle in cell Monte Carlo collisions method. The plasma parameters and dust potential were calculated self-consistently for different unmovable dust profiles. A new method for definition of the dust floating potential is proposed, based on the information about electron and ion energy distribution functions, obtained during the kinetic simulations. This approach provides an accurate balance of the electron and ion currents on the dust particle surface and allows us to precisely calculate the dust floating potential. A comparison of the obtained floating potentials with the results of the traditional orbital motion limit (OML) theory shows that in the presence of the ion resonant charge exchange collisions, even when the OML approximation is valid, its results are correct only in the region of a weak electric field, where the ion drift velocity is much smaller than the thermal one. With increasing ion drift velocity, the absolute value of the calculated dust potential becomes significantly smaller than the theory predicts. This is explained by a non-Maxwellian shape of the ion energy distribution function for the case of fast ion drift. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000259615700004 | Publication Date | 2008-09-24 | |
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 | 19 | Open Access | |
Notes | Approved | Most recent IF: 3.786; 2008 IF: 3.440 | |||
Call Number | UA @ lucian @ c:irua:76519 | Serial | 2348 | ||
Permanent link to this record | |||||
Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 40 | Pages | 27866-27877 |
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 | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 26 | Open Access | OpenAccess |
Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were 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). | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
Permanent link to this record | |||||
Author | Duran, T.A.; Yayak, Y.O.; Aydin, H.; Peeters, F.M.; Yagmurcukardes, M. | ||||
Title | A perspective on the state-of-the-art functionalized 2D materials | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of applied physics | Abbreviated Journal | |
Volume | 134 | Issue | 12 | Pages | 120901-120929 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001087770500008 | Publication Date | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.2 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.2; 2023 IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:201281 | Serial | 9000 | ||
Permanent link to this record | |||||
Author | Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. | ||||
Title | A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 18 | Pages | 8639-8645 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000334602900052 | Publication Date | 2014-03-21 | |
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 | 10 | Open Access | |
Notes | ; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:117247 | Serial | 2781 | ||
Permanent link to this record | |||||
Author | Khotkevych, V.V.; Milošević, M.V.; Bending, S.J. | ||||
Title | A scanning Hall probe microscope for high resolution magnetic imaging down to 300 mK | Type | A1 Journal article | ||
Year | 2008 | Publication | The review of scientific instruments | Abbreviated Journal | Rev Sci Instrum |
Volume | 79 | Issue | 12 | Pages | 123708 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present the design, construction, and performance of a low-temperature scanning Hall probe microscope with submicron lateral resolution and a large scanning range. The detachable microscope head is mounted on the cold flange of a commercial 3He-refrigerator (Oxford Instruments, Heliox VT-50) and operates between room temperature and 300 mK. It is fitted with a three-axis slip-stick nanopositioner that enables precise in situ adjustment of the probe location within a 6×6×7 mm3 space. The local magnetic induction at the sample surface is mapped with an easily changeable microfabricated Hall probe [typically GsAs/AlGaAs or AlGaAs/InGaAs/GaAs Hall sensors with integrated scanning tunnel microscopy (STM) tunneling tips] and can achieve minimum detectable fields 10 mG/Hz1/2. The Hall probe is brought into very close proximity to the sample surface by sensing and controlling tunnel currents at the integrated STM tip. The instrument is capable of simultaneous tunneling and Hall signal acquisition in surface-tracking mode. We illustrate the potential of the system with images of superconducting vortices at the surface of a Nb thin film down to 372 mK, and also of labyrinth magnetic-domain patterns of an yttrium iron garnet film captured at room temperature. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000262224800032 | Publication Date | 2008-12-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0034-6748; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.515 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 1.515; 2008 IF: 1.738 | |||
Call Number | UA @ lucian @ c:irua:75725 | Serial | 2942 | ||
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. | ||||
Address | |||||
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 | Carrillo-Nuñez, H.; Magnus, W.; Peeters, F.M. | ||||
Title | A simplified quantum mechanical model for nanowire transistors based on non-linear variational calculus | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 108 | Issue | 6 | Pages | 063708,1-063708,8 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A simplified quantum mechanical model is developed to investigate quantum transport features such as the electron concentration and the current flowing through a silicon nanowire metal-oxide-semiconductor field-effect transistor (MOSFET). In particular, the electron concentration is extracted from a self-consistent solution of the Schrödinger and Poisson equations as well as the ballistic Boltzmann equation which have been solved by exploiting a nonlinear variational principle within the framework of the generalized local density approximation. A suitable action functional has been minimized and details of the implementation and its numerical minimization are given. The current density and its related current-voltage characteristics are calculated from the one-dimensional ballistic steady-state Boltzmann transport equation which is solved analytically by using the method of characteristic curves. The straightforward implementation, the computational speed and the good qualitative behavior of the transport characteristics observed in our approach make it a promising simulation method for modeling quantum transport in nanowire MOSFETs. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000282646400067 | Publication Date | 2010-09-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 7 | Open Access | |
Notes | ; This work was supported by Flemish Science Foundation (FWO-VI) and the Interuniversity Attraction Poles, Belgium State, Belgium Science Policy, and IMEC. ; | Approved | Most recent IF: 2.068; 2010 IF: 2.079 | ||
Call Number | UA @ lucian @ c:irua:84943 | Serial | 3006 | ||
Permanent link to this record | |||||
Author | Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. | ||||
Title | A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications | Type | A1 Journal article | ||
Year | 2020 | Publication | JPhys Energy | Abbreviated Journal | |
Volume | 2 | Issue | 3 | Pages | 032006 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000569868600001 | Publication Date | 2020-07-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2515-7655 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 6.9; 2020 IF: NA | |||
Call Number | UA @ admin @ c:irua:193748 | Serial | 7399 | ||
Permanent link to this record | |||||
Author | Mlinar, V.; Peeters, F.M. | ||||
Title | A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence | Type | A1 Journal article | ||
Year | 2007 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
Volume | 17 | Issue | 35 | Pages | 3687-3695 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000249080100013 | Publication Date | 2007-07-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 7 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:66124 | Serial | 3653 | ||
Permanent link to this record | |||||
Author | Ferreira, W.P.; Farias, G.A.; Peeters, F.M. | ||||
Title | A two-component mixture of charged particles confined in a channel: melting | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 22 | Issue | 28 | Pages | 11 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The melting of a binary system of charged particles confined in a quasi-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is anisotropic and different melting temperatures are obtained according to the spatial direction, and the different kinds of particles present in the system. Melting is very different for the single-, two- and four-chain configurations. A temperature induced structural phase transition is found between two different four-chain ordered states which is absent in the mono-disperse system. In the mixed regime, where the two kinds of particles are only slightly different, melting is almost isotropic and a thermally induced homogeneous distribution of the distinct kinds of charges is observed. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000279257300023 | Publication Date | 2010-06-16 | |
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 CNPq, the Flemish Science Foundation (FWO-V1) and the bilateral program between Flanders and Brazil. ; | Approved | Most recent IF: 2.649; 2010 IF: 2.332 | ||
Call Number | UA @ lucian @ c:irua:83862 | Serial | 3771 | ||
Permanent link to this record | |||||
Author | Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. | ||||
Title | A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 534 | Issue | Pages | 147607 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000582367700045 | Publication Date | 2020-08-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 4 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:174301 | Serial | 6682 | ||
Permanent link to this record |