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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Ab initio based atomic scattering amplitudes and {002} electron structure factors of In_xGa_1-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
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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
	Corporate Author				Thesis
	Publisher		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



	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
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	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
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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 Ga_1-xIn_xAs/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
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	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
	Corporate Author				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
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	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.; Schowalter, M.; Rosenauer, A.
	Title	Size effects and strain state of Ga_1-xIn_xAs/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
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000260574500084	Publication Date	2008-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:72920			Serial	3036
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	Author	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
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	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
	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
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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
	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:73965			Serial	839
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	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	Temperature effect on the 002 structure factor of ternary Ga_1-xIn_xAs 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
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	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Bond length variation in Ga_1-xIn_xAs 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
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	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
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	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				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
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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				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000240967400032	Publication Date	2006-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;1862-6319;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.775; 2006 IF: NA
	Call Number	UA @ lucian @ c:irua:61003			Serial	1205
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	Author	Titantah, J.T.; Lamoen, D.
	Title	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	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:56050			Serial	1041
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	Author	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
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	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
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	Author	Titantah, J.T.; Lamoen, D.
	Title	A technique for the sp2/sp3 characterization of carbon materials			Type	A1 Journal article
	Year	2004	Publication	Physica status solidi: A: applied research	Abbreviated Journal	Phys Status Solidi A
	Volume	201	Issue		Pages	2492
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000224152700019	Publication Date	2004-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-8965;1521-396X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:49656			Serial	3472
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	Author	Titantah, J.T.; Lamoen, D.
	Title	Technique for the sp2/sp3 characterization of carbon materials: ab initio calculation of near-edge structure in electron energy-loss spectra			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	033101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000223716600040	Publication Date	2004-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	41	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:47374			Serial	3471
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	Author	Titantah, J.T.; Lamoen, D.
	Title	Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	70	Issue		Pages	033101,1-4
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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
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	Author	Titantah, J.T.; Jorissen, K.; Lamoen, D.
	Title	Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: core-hole, curvature, and momentum-transfer orientation effects			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	69	Issue		Pages	125406,1-11
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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
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	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
	Corporate Author				Thesis
	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
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