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| Author | Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO | Type | A1 Journal article | ||
| Year | 2012 | Publication  |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 86 | Issue | 16 | Pages | 165207 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000310131300008 | Publication Date | 2012-10-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 7 | Open Access | |
| Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
| Call Number | UA @ lucian @ c:irua:101780 | Serial | 202 | ||
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| Author | Titantah, J.T.; Jorissen, K.; Lamoen, D. | ||||
| Title | Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: core-hole, curvature, and momentum-transfer orientation effects | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 69 | Issue | Pages | 125406,1-11 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000221259000113 | Publication Date | 2004-03-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:45626 | Serial | 637 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 70 | Issue | Pages | 033101,1-4 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000222996700001 | Publication Date | 2004-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:49655 | Serial | 676 | ||
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| Author | Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D. | ||||
| Title | Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study | Type | A1 Journal article | ||
| Year | 2014 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 90 | Issue | 15 | Pages | 155124 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers. | ||||
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| Language | Wos | 000343773200001 | Publication Date | 2014-10-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 30 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:119527 | Serial | 800 | ||
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| Author | Potapov, P.L.; Jorissen, K.; Schryvers, D.; Lamoen, D. | ||||
| Title | Effect of charge transfer on EELS integrated cross sections in Mn and Ti oxides | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 70 | Issue | Pages | 045106,1-10 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000223053300016 | Publication Date | 2004-07-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:47333 | Serial | 803 | ||
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| Author | Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G. | ||||
| Title | Electronic reconstruction at n-type SrTiO3/LaAlO3 interfaces | Type | A1 Journal article | ||
| Year | 2010 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 81 | Issue | 8 | Pages | 085113,1-085113,6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries. | ||||
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| Language | Wos | 000275053300040 | Publication Date | 2010-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 25 | Open Access | |
| Notes | Esteem 026019; Fwo | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
| Call Number | UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768 | Serial | 1005 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Energy-loss near-edge structure changes with bond length in carbon systems | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 72 | Issue | 19 | Pages | 193104,1-4 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000233603700004 | Publication Date | 2005-11-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
| Call Number | UA @ lucian @ c:irua:56050 | Serial | 1041 | ||
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| Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Erratum : First-principles study of possible shallow donors in ZnAl2O4 spinel [Phys. Rev. B 87, 174101 (2013)] | Type | A1 Journal article | ||
| Year | 2013 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 88 | Issue | 5 | Pages | 059905-2 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
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| Language | Wos | 000323572600009 | Publication Date | 2013-08-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 1 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | UA @ lucian @ c:irua:110015 | Serial | 1080 | ||
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| Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | First-principles study of possible shallow donors in ZnAl2O4 spinel | Type | A1 Journal article | ||
| Year | 2013 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 87 | Issue | 17 | Pages | 174101-174107 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. | ||||
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| Language | Wos | 000318653300001 | Publication Date | 2013-05-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 50 | Open Access | |
| Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | UA @ lucian @ c:irua:108769 | Serial | 1219 | ||
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| Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
| Title | Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study | Type | A1 Journal article | ||
| Year | 2014 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 89 | Issue | 5 | Pages | 054106-54109 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. | ||||
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| Language | Wos | 000332420900001 | Publication Date | 2014-03-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | |
| Notes | Fwo; Hercules | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:114910 | Serial | 1487 | ||
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| Author | Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Influence of Al concentration on the optoelectronic properties of Al-doped MgO | Type | A1 Journal article | ||
| Year | 2012 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 86 | Issue | 20 | Pages | 205129-5 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000311605000003 | Publication Date | 2012-11-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | |
| Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
| Call Number | UA @ lucian @ c:irua:105137 | Serial | 1612 | ||
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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 | Type | A1 Journal article | ||
| Year | 1993 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 48 | Issue | 2 | Pages | 807-813 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1993LM88500014 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.736 | Times cited | 32 | Open Access | |
| Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:5779 | Serial | 2035 | ||
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| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study | Type | A1 Journal article | ||
| Year | 2008 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 78 | Issue | 16 | Pages | 165326,1-165326,7 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000260574500084 | Publication Date | 2008-10-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:72920 | Serial | 3036 | ||
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| Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
| Title | Stability of Sb-Te layered structures : first-principles study | Type | A1 Journal article | ||
| Year | 2012 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 85 | Issue | 14 | Pages | 144114-144114,8 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers. | ||||
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| Language | Wos | 000303115400004 | Publication Date | 2012-04-23 | |
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| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 14 | Open Access | |
| Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
| Call Number | UA @ lucian @ c:irua:98255 | Serial | 3129 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Technique for the sp2/sp3 characterization of carbon materials: ab initio calculation of near-edge structure in electron energy-loss spectra | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 70 | Issue | Pages | 033101 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000223716600040 | Publication Date | 2004-08-31 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 41 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:47374 | Serial | 3471 | ||
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| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Temperature effect on the 002 structure factor of ternary Ga1-xInxAs crystals | Type | A1 Journal article | ||
| Year | 2007 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 76 | Issue | 7 | Pages | 073303,1-4 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000249155300011 | Publication Date | 2007-08-03 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | |||
| Call Number | UA @ lucian @ c:irua:66116 | Serial | 3499 | ||
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| Author | Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | van der Waals bonding and the quasiparticle band structure of SnO from first principles | Type | A1 Journal article | ||
| Year | 2013 | Publication |
Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 87 | Issue | 23 | Pages | 235210-235217 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000321061000003 | Publication Date | 2013-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 50 | Open Access | |
| Notes | IWT; FWO; Hercules | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | UA @ lucian @ c:irua:109596 | Serial | 3835 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. | ||||
| Title | High throughput first-principles calculations of bixbyite oxides for TCO applications | Type | A1 Journal article | ||
| Year | 2014 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 33 | Pages | 17724-17733 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000341064800041 | Publication Date | 2014-07-07 | |
| 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 | 23 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:118263 | Serial | 1469 | ||
| Permanent link to this record | |||||
| Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity | Type | A1 Journal article | ||
| Year | 2014 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 40 | Pages | 22299-22308 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000343072800042 | Publication Date | 2014-09-05 | |
| 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 | 43 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:120465 | Serial | 2284 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels | Type | A1 Journal article | ||
| Year | 2014 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 6 | Pages | 2588-2596 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000329926700040 | Publication Date | 2013-12-03 | |
| 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 | 47 | Open Access | |
| Notes | Fwo; Goa; Hercules | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:114829 | Serial | 2525 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
| Year | 2015 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 17 | Issue | 17 | Pages | 5485-5489 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
| 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 | 20 | Open Access | |
| Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
| Call Number | c:irua:123218 | Serial | 3592 | ||
| Permanent link to this record | |||||
| Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
| Year | 2016 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 18 | Issue | 18 | Pages | 20542-20549 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
| Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
| 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 | 34 | Open Access | |
| Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. 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 FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
| Call Number | c:irua:135091 | Serial | 4112 | ||
| Permanent link to this record | |||||
| Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 1945-1952 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
| 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 | 19 | Open Access | OpenAccess |
| Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Structural and electronic properties of defects at grain boundaries in CuInSe2 | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 14770-14780 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000403327200059 | Publication Date | 2017-05-12 | |
| 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 | 12 | Open Access | OpenAccess |
| Notes | We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:143869 | Serial | 4577 | ||
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| 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. |
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| 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 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | First-principles characterization of amorphous carbon nitride systems: structural and electronic properties | Type | A1 Journal article | ||
| Year | 2006 | Publication |
Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
| Volume | 203 | Issue | 12 | Pages | 3191-3197 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000240967400032 | Publication Date | 2006-09-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1862-6300;1862-6319; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.775 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 1.775; 2006 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:61003 | Serial | 1205 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | A technique for the sp2/sp3 characterization of carbon materials | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
| Volume | 201 | Issue | Pages | 2492 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000224152700019 | Publication Date | 2004-09-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-8965;1521-396X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 2 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:49656 | Serial | 3472 | ||
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| Author | Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. | ||||
| Title | Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond | Type | A1 Journal article | ||
| Year | 2013 | Publication |
Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
| Volume | 210 | Issue | 10 | Pages | 1976-1984 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000329299700025 | Publication Date | 2013-10-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1862-6300; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.775 | Times cited | 37 | Open Access | |
| Notes | 262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES | Approved | Most recent IF: 1.775; 2013 IF: 1.525 | ||
| Call Number | UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 | Serial | 41 | ||
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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Coupling of orientational and translational modes in solid C60 and C70 | Type | A1 Journal article | ||
| Year | 1999 | Publication |
Phase transitions | Abbreviated Journal | Phase Transit |
| Volume | 67 | Issue | Pages | 789 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | 000079806300017 | Publication Date | 2007-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0141-1594;1029-0338; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.06 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 1.06; 1999 IF: 0.622 | |||
| Call Number | UA @ lucian @ c:irua:27830 | Serial | 537 | ||
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| Author | Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. | ||||
| Title | ALN nanoparticles XANES analysis: local atomic and electronic structure | Type | A1 Journal article | ||
| Year | 2007 | Publication |
Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment | Abbreviated Journal | Nucl Instrum Meth A |
| Volume | 575 | Issue | 1/2 | Pages | 85-87 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Elsevier | Place of Publication | Amsterdam | Editor | |
| Language | Wos | 000247146600021 | Publication Date | 2007-01-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0168-9002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.362 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 1.362; 2007 IF: 1.114 | |||
| Call Number | UA @ lucian @ c:irua:64755 | Serial | 89 | ||
| Permanent link to this record | |||||