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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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| 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 | Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. | ||||
| Title | First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs | Type | A1 Journal article | ||
| Year | 2005 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 72 | Issue | 8 | Pages | 1-10 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | This work provides values of electron scattering 002 structure factors for InxGa1-xAs as a function of the In concentration x=0 to 1. These results allow accurate compositional analysis of pseudomorphically grown InxGa1-xAs/GaAs layers by transmission electron microscopy methods relying on the chemical sensitivity of the (002) beam. The calculations go beyond the limits of the isolated atom approximation, because they take into account charge redistribution effects between atomic sites in the crystal, strain, and static atomic displacements. The computations were performed by the full potential linearized augmented plane-wave method using a generalized gradient approximation for the exchange and correlation part of the potential. The calculations of strained InxGa1-xAs correspond to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. All results are listed in a parameterized form. The calculated 002 structure factor vanishes at an In concentration of 16.4%. This value is in a good agreement with previously reported experimental measurements. Hence, our results are a significant improvement with respect to the isolated atom approximation which is conventionally applied in transmission electron microscopy simulations, and which predicts a value of 22.5%. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000231564600106 | Publication Date | 2005-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 42 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
| Call Number | UA @ lucian @ c:irua:54918 | Serial | 1201 | ||
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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 | |||
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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 | 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 | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory | Type | A1 Journal article | ||
| Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 67 | Issue | Pages | 064109 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000181501100021 | Publication Date | 2003-03-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:45628 | Serial | 1439 | ||
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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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| Language | Wos | 000311605000003 | Publication Date | 2012-11-28 | |
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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 | 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 | Leys, F.E.; March, N.H.; Angilella, G.G.N.; Lamoen, D. | ||||
| Title | Self consistent nonlocal linear-response theory of a relativistic electron gas | Type | A1 Journal article | ||
| Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 67 | Issue | Pages | 113105 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000182035100005 | Publication Date | 2003-04-01 | |
| 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; | |
| Impact Factor |
3.836 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:45627 | Serial | 2973 | ||
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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 | |
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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 | 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) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000223716600040 | Publication Date | 2004-08-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 41 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:47374 | Serial | 3471 | ||
| Permanent link to this record | |||||
| 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) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000249155300011 | Publication Date | 2007-08-03 | |
| 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 | 3 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | |||
| Call Number | UA @ lucian @ c:irua:66116 | Serial | 3499 | ||
| Permanent link to this record | |||||
| Author | Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | van der Waals bonding and the quasiparticle band structure of SnO from first principles | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 87 | Issue | 23 | Pages | 235210-235217 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000321061000003 | Publication Date | 2013-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 50 | Open Access | |
| Notes | 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 | Bercx, M.; Partoens, B.; Lamoen, D. | ||||
| Title | Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 99 | Issue | 8 | Pages | 085413 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use first-principles density functional theory calculations to acquire the necessary input and introduce the concept of electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain yield spectra that match closely to the experimental results of Hagstrum. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000458367800010 | Publication Date | 2019-02-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 5 | Open Access | OpenAccess |
| Notes | We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. 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 FWOVlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 3.836 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:157174 | Serial | 5154 | ||
| Permanent link to this record | |||||
| Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. | ||||
| Title | Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 | Type | A1 Journal article | ||
| Year | 2011 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 13 | Issue | 6 | Pages | 063002-063002,11 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000292137500002 | Publication Date | 2011-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.786 | Times cited | 98 | Open Access | |
| Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.786; 2011 IF: 4.177 | ||
| Call Number | UA @ lucian @ c:irua:89555 | Serial | 1008 | ||
| Permanent link to this record | |||||
| Author | Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. | ||||
| Title | Conformational analysis of TMC114, a novel HIV-1 protease inhibitor | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of Chemical Information and Modeling | Abbreviated Journal | J Chem Inf Model |
| Volume | 48 | Issue | 1 | Pages | 99-108 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000252713700009 | Publication Date | 2008-01-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9596;1549-960X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.76 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 3.76; 2008 IF: 3.643 | |||
| Call Number | UA @ lucian @ c:irua:67463 | Serial | 491 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Ballone, P.; Parrinello, M. | ||||
| Title | Electronic structure, screening and charging effects at a metal/organic tunneling junction: a first principles study | Type | A1 Journal article | ||
| Year | 1996 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 54 | Issue | Pages | 5097 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1996VE48800102 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 0163-1829 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.736 | Times cited | 33 | Open Access | |
| Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:15820 | Serial | 1018 | ||
| Permanent link to this record | |||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Claes, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Decoupled DFT-1/2 method for defect excitation energies | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Physical Review B | Abbreviated Journal | Phys. Rev. B |
| Volume | 108 | Issue | 12 | Pages | 125306 |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract | The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001089302800003 | Publication Date | 2023-09-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:201287 | Serial | 8976 | ||
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| Author | Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P. | ||||
| Title | Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures | Type | A1 Journal article | ||
| Year | 2005 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 86 | Issue | Pages | 112102 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000228050700042 | Publication Date | 2005-03-04 | |
| 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 | 15 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2005 IF: 4.127 | |||
| Call Number | UA @ lucian @ c:irua:51764 | Serial | 31 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. | ||||
| Title | Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold | Type | A1 Journal article | ||
| Year | 2006 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 88 | Issue | 23 | Pages | Artn 232108 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000238914500031 | Publication Date | 2006-06-19 | |
| 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 | 8 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2006 IF: 3.977 | |||
| Call Number | UA @ lucian @ c:irua:60581 | Serial | 33 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Lamoen, D.; Kruse, P.; Gerthsen, D.; Rosenauer, A. | ||||
| Title | First-principles calculations of the mean inner Coulomb potential for sphalerite type II.VI semiconductors | Type | A1 Journal article | ||
| Year | 2004 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 85 | Issue | 21 | Pages | 4938-4940 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000225300600037 | Publication Date | 2004-11-24 | |
| 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 | 16 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2004 IF: 4.308 | |||
| Call Number | UA @ lucian @ c:irua:49657 | Serial | 1203 | ||
| Permanent link to this record | |||||
| Author | Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.; Waag, A. | ||||
| Title | Measurement of the mean inner potential of ZnO nanorods by transmission electron holography | Type | A1 Journal article | ||
| Year | 2005 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 86 | Issue | 15 | Pages | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000228901600121 | Publication Date | 2005-04-06 | |
| 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 | 5 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2005 IF: 4.127 | |||
| Call Number | UA @ lucian @ c:irua:54917 | Serial | 1963 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | Quasiparticle energies and uniaxial pressure effects on the properties of SnO2 | Type | A1 Journal article | ||
| Year | 2010 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 97 | Issue | Pages | 261901-261901,3 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000285768100015 | Publication Date | 2010-12-28 | |
| 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 | 23 | Open Access | |
| Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.411; 2010 IF: 3.841 | ||
| Call Number | UA @ lucian @ c:irua:85759 | Serial | 2803 | ||
| Permanent link to this record | |||||