Records |
Author |
Dadsetani, M.; Titantah, J.T.; Lamoen, D. |
Title |
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
Volume |
19 |
Issue |
1 |
Pages |
73-77 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000274234500013 |
Publication Date |
2009-11-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.561 |
Times cited |
11 |
Open Access |
|
Notes |
Goa; Esteem 026019 |
Approved |
Most recent IF: 2.561; 2010 IF: 1.825 |
Call Number |
UA @ lucian @ c:irua:79444 |
Serial |
29 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Lamoen, D. |
Title |
Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Diamond And Related Materials |
Abbreviated Journal |
Diam Relat Mater |
Volume |
16 |
Issue |
3 |
Pages |
581-588 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000244827100028 |
Publication Date |
2007-01-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.561 |
Times cited |
77 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.561; 2007 IF: 1.788 |
Call Number |
UA @ lucian @ c:irua:63842 |
Serial |
277 |
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 technological important semiconductors |
Type |
A1 Journal article |
Year |
2005 |
Publication |
|
Abbreviated Journal |
|
Volume |
1007 |
Issue |
|
Pages |
233-236 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:72915 |
Serial |
32 |
Permanent link to this record |
|
|
|
Author |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
Title |
Calculation of Debye-Waller temperature factors for GaAs |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Springer proceedings in physics |
Abbreviated Journal |
|
Volume |
120 |
Issue |
|
Pages |
195-198 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:73966 |
Serial |
266 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
Title |
Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Springer proceedings in physics |
Abbreviated Journal |
|
Volume |
120 |
Issue |
|
Pages |
189-194 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:73965 |
Serial |
839 |
Permanent link to this record |
|
|
|
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 |
|
Abbreviated Journal |
|
Volume |
107 |
Issue |
|
Pages |
151-154 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:72916 |
Serial |
1202 |
Permanent link to this record |
|
|
|
Author |
Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R. |
Title |
Measurement of the mean inner potential of ZnO nanorods by transmission electron holography |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Microscopy of Semiconducting Materials |
Abbreviated Journal |
|
Volume |
107 |
Issue |
|
Pages |
303-306 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
SPRINGER PROCEEDINGS IN PHYSICS |
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:72914 |
Serial |
1962 |
Permanent link to this record |
|
|
|
Author |
Jacobs, W.; Reynaerts, C.; Andries, S.; van den Akker, S.; Moonen, N.; Lamoen, D. |
Title |
Analyzing the dispersion of cargo vapors around a ship’s superstructure by means of wind tunnel experiments |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of marine science and technology |
Abbreviated Journal |
J Mar Sci Tech-Japan |
Volume |
21 |
Issue |
21 |
Pages |
758-766 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
In a previous study, it was found that cargo tank operations like cleaning and venting, lead to higher cargo vapor concentrations around the ship’s superstructure. Can wind tunnel experiments confirm these findings? Is there an improvement when using higher outlets at high velocities compared to lower outlets with a low outlet velocity? Is there a relation between relative wind speed and measured concentration? These questions were investigated in the Peutz wind tunnel. By using a tracer gas for the wind tunnel experiments, concentration coefficients have been calculated for various settings. The study shows that using high-velocity outlets is an efficient way to keep concentrations as low as possible. The only exception is for relative wind directions from the bow. In this last case using a manhole as ventilation outlet leads to lower concentrations. With increasing wind speeds the building downwash effect resulted in higher concentration coefficients near the main deck. This study confirms our on-board measurements and suggests the lowering of the ventilation inlet of the accommodation, so that the high-velocity outlet can be used safely at all times. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000388260200015 |
Publication Date |
2016-05-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0948-4280 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
0.838 |
Times cited |
2 |
Open Access |
|
Notes |
The authors would like to thank Peutz bv. at Molenhoek, the Netherlands, for providing the wind tunnel facilities and their assistance during the various stages of this research. |
Approved |
Most recent IF: 0.838 |
Call Number |
EMAT @ emat @ c:irua:138728 |
Serial |
4326 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. |
Title |
The effect of hydrogen on the electronic and bonding properties of amorphous carbon |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
18 |
Issue |
48 |
Pages |
10803-10815 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000242650600008 |
Publication Date |
2006-11-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
Call Number |
UA @ lucian @ c:irua:60468 |
Serial |
816 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Lamoen, D. |
Title |
The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
20 |
Issue |
3 |
Pages |
035216,1-6 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000252922900026 |
Publication Date |
2007-12-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2008 IF: 1.900 |
Call Number |
UA @ lucian @ c:irua:67461 |
Serial |
840 |
Permanent link to this record |
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|
|
Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000303507100009 |
Publication Date |
2012-04-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
25 |
Issue |
41 |
Pages |
415503 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000324920400011 |
Publication Date |
2013-09-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
|
Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
Permanent link to this record |
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|
|
Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000313100500010 |
Publication Date |
2012-12-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
Permanent link to this record |
|
|
|
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000275496600010 |
Publication Date |
2010-03-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
Permanent link to this record |
|
|
|
Author |
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 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
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. |
Address |
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Corporate Author |
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Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000343773200001 |
Publication Date |
2014-10-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
30 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:119527 |
Serial |
800 |
Permanent link to this record |
|
|
|
Author |
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) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000275053300040 |
Publication Date |
2010-02-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000323572600009 |
Publication Date |
2013-08-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:110015 |
Serial |
1080 |
Permanent link to this record |
|
|
|
Author |
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%. |
Address |
|
Corporate Author |
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Thesis |
|
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000318653300001 |
Publication Date |
2013-05-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
Permanent link to this record |
|
|
|
Author |
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. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
|
Language |
|
Wos |
000332420900001 |
Publication Date |
2014-03-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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. |
Address |
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Corporate Author |
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Thesis |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
|
|
|
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000260574500084 |
Publication Date |
2008-10-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
Call Number |
UA @ lucian @ c:irua:72920 |
Serial |
3036 |
Permanent link to this record |
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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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Wos |
000303115400004 |
Publication Date |
2012-04-23 |
Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
1098-0121;1550-235X; |
ISBN |
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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 |
Permanent link to this record |
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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 |
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Pages |
033101 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000223716600040 |
Publication Date |
2004-08-31 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
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 |
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Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
Call Number |
UA @ lucian @ c:irua:47374 |
Serial |
3471 |
Permanent link to this record |