Records |
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 |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000252922900026 |
Publication Date |
2007-12-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
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 |
|
|
|
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 |
|
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 |
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 |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
Title |
Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
Volume |
65 |
Issue |
|
Pages |
227-231 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Copenhagen |
Editor |
|
Language |
|
Wos |
000264927100006 |
Publication Date |
2009-03-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.725 |
Times cited |
23 |
Open Access |
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 5.725; 2009 IF: 49.926 |
Call Number |
UA @ lucian @ c:irua:74565 |
Serial |
3497 |
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 |
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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 |
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Corporate Author |
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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. |
Title |
sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
43 |
Issue |
6 |
Pages |
1311-1316 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000228676400022 |
Publication Date |
2005-02-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
70 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2005 IF: 3.419 |
Call Number |
UA @ lucian @ c:irua:51762 |
Serial |
3558 |
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 |
|
Wos |
000260574500084 |
Publication Date |
2008-10-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
Call Number |
UA @ lucian @ c:irua:72920 |
Serial |
3036 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. |
Title |
Single chain elasticity and thermoelasticity of polyethylene |
Type |
A1 Journal article |
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
117 |
Issue |
19 |
Pages |
9028-9036 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000178934700046 |
Publication Date |
2002-10-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
Call Number |
UA @ lucian @ c:irua:103862 |
Serial |
3018 |
Permanent link to this record |
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|
|
Author |
Müller, K.; Schowalter, M.; Rosenauer, A.; Jansen, J.; Tsuda, K.; Titantah, J.T.; Lamoen, D. |
Title |
Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
209 |
Issue |
1 |
Pages |
012025-012025,4 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We introduce a new method to measure structure factors from parallel beam electron diffraction (PBED) patterns. Bloch wave refinement routines were developed which can minimise the difference between simulated and experimental Bragg intensities via variation of structure factors, Debye parameters, specimen thickness and -orientation. Due to plane wave illumination, the PBED refinement is highly efficient not only in computational respect, but also concerning the experimental effort since energy filtering is shown to have no significant effect on the refinement results. The PBED method was applied to simulated GaAs diffraction patterns to derive systematic errors and rules for the identification of plausible refinement results. The evaluation of experimental GaAs PBED patterns yields a 200 X-ray structure factor of -6.33±0.14. Additionally, we obtained -6.35±0.13 from two-dimensional convergent beam electron diffraction refinements. Both results confirm density functional theory calculations published by Rosenauer et al. and indicate the inaccuracy of isolated atom scattering data, which is crucial e.g. for the composition evaluation by lattice fringe analysis. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
|
Publication Date |
2010-02-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:85761 |
Serial |
2855 |
Permanent link to this record |
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|
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
Title |
Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
105 |
Issue |
8 |
Pages |
084310,1-084310,8 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000268064700149 |
Publication Date |
2009-04-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
Call Number |
UA @ lucian @ c:irua:78282 |
Serial |
2160 |
Permanent link to this record |
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|
Author |
Titantah, J.T.; Lamoen, D. |
Title |
First-principles characterization of amorphous carbon nitride systems: structural and electronic properties |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Physica status solidi: A: applied research |
Abbreviated Journal |
Phys Status Solidi A |
Volume |
203 |
Issue |
12 |
Pages |
3191-3197 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000240967400032 |
Publication Date |
2006-09-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1862-6300;1862-6319; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.775 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.775; 2006 IF: NA |
Call Number |
UA @ lucian @ c:irua:61003 |
Serial |
1205 |
Permanent link to this record |
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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) |
Abstract |
|
Address |
|
Corporate Author |
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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 |
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 |
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|
|
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 |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
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 |
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 |
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 |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
Title |
Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
47 |
Issue |
10 |
Pages |
2501-2510 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000268429000025 |
Publication Date |
2009-05-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
12 |
Open Access |
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
Call Number |
UA @ lucian @ c:irua:77973 |
Serial |
638 |
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 |
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 |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
Title |
Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
Volume |
65 |
Issue |
1 |
Pages |
5-17 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Copenhagen |
Editor |
|
Language |
|
Wos |
000261799500002 |
Publication Date |
2008-11-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.725 |
Times cited |
51 |
Open Access |
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 5.725; 2009 IF: 49.926 |
Call Number |
UA @ lucian @ c:irua:72918 |
Serial |
453 |
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 |
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.; 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 |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
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 |
Bond length variation in Ga1-xInxAs crystals from the Tersoff potential |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
101 |
Issue |
12 |
Pages |
123508,1-4 |
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 |
000247625700034 |
Publication Date |
2007-06-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.068; 2007 IF: 2.171 |
Call Number |
UA @ lucian @ c:irua:67460 |
Serial |
247 |
Permanent link to this record |
|
|
|
Author |
Rosenauer, A.; Schowalter, M.; Titantah, J.T.; Lamoen, D. |
Title |
An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
Volume |
108 |
Issue |
12 |
Pages |
1504-1513 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Thermal diffuse scattered electrons significantly contribute to high-resolution transmission electron microscopy images. Their intensity adds to the background and is peaked at positions of atomic columns. In this paper we suggest an approximation to simulate intensity of thermal diffuse scattered electrons in plane-wave illumination transmission electron microscopy using an emission-potential multislice algorithm which is computationally less intensive than the frozen lattice approximation or the mutual intensity approach. Intensity patterns are computed for Au and InSb for different crystal orientations. These results are compared with intensities from the frozen lattice approximation based on uncorrelated vibration of atoms as well as with the frozen phonon approximation for Au. The frozen phonon method uses a detailed phonon model based on force constants we computed by a density functional theory approach. The comparison shows that our suggested emission-potential method is in close agreement with both the frozen lattice and the frozen phonon approximations. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000260808300002 |
Publication Date |
2008-04-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.843 |
Times cited |
25 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.843; 2008 IF: 2.629 |
Call Number |
UA @ lucian @ c:irua:72919 |
Serial |
1033 |
Permanent link to this record |
|
|
|
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 |
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 |
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.; Schowalter, M.; Rosenauer, A. |
Title |
Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
209 |
Issue |
1 |
Pages |
012040,1-012040,6 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000283739100040 |
Publication Date |
2010-02-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-6596; |
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:85760 |
Serial |
28 |
Permanent link to this record |
|
|
|
Author |
Titantah, J.T.; Lamoen, D. |
Title |
A technique for the sp2/sp3 characterization of carbon materials |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Physica status solidi: A: applied research |
Abbreviated Journal |
Phys Status Solidi A |
Volume |
201 |
Issue |
|
Pages |
2492 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000224152700019 |
Publication Date |
2004-09-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0031-8965;1521-396X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:49656 |
Serial |
3472 |
Permanent link to this record |