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Records |
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Author |
Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M. |
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Title |
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
27 |
Issue |
27 |
Pages |
335601 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000383780500012 |
Publication Date |
2016-07-05 |
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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 |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
2 |
Open Access |
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Notes |
; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ lucian @ c:irua:137155 |
Serial |
4363 |
Permanent link to this record |
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Author |
Toledano-Luque, M.; Matagne, P.; Sibaja-Hernandez, A.; Chiarella, T.; Ragnarsson, L.-A.; Sorée, B.; Cho, M.; Mocuta, A.; Thean, A. |
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Title |
Superior reliability of junctionless pFinFETs by reduced oxide electric field |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
35 |
Issue |
12 |
Pages |
1179-1181 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superior reliability of junctionless (JL) compared with inversion-mode field-effect transistors (FETs) is experimentally demonstrated on bulk FinFET wafers. The reduced negative bias temperature instability (NBTI) of JL pFETs outperforms the previously reported best NBTI reliability data obtained with Si channel devices and guarantees 10-year lifetime at typical operating voltages and high temperature. This behavior is understood through the reduced oxide electric field and lessened interaction between charge carriers and oxide traps during device operation. These findings encourage the investigation of JL devices with alternative channels as a promising alternative for 7-nm technology nodes meeting reliability targets. |
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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 |
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Editor |
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Language |
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Wos |
000345575400006 |
Publication Date |
2014-10-21 |
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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 |
0741-3106;1558-0563; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.048 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the imec's Core Partner Program. The review of this letter was arranged by Editor J. Schmitz. ; |
Approved |
Most recent IF: 3.048; 2014 IF: 2.754 |
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Call Number |
UA @ lucian @ c:irua:122192 |
Serial |
3378 |
Permanent link to this record |
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Author |
Tokei, Z.; Lanckmans, F.; van den Bosch, G.; Van Hove, M.; Maex, K.; Bender, H.; Hens, S.; van Landuyt, J. |
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Title |
Reliability of copper dual damascene influenced by pre-clean |
Type |
P1 Proceeding |
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Year |
2002 |
Publication |
Analysis Of Integrated Circuits |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
118-123 |
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Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Ieee |
Place of Publication |
New york |
Editor |
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Language |
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Wos |
000177689400022 |
Publication Date |
2003-06-25 |
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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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
5 |
Open Access |
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Notes |
Conference name: |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:104170 |
Serial |
2865 |
Permanent link to this record |
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Author |
Tognalii, N.G.; Cortés, E.; Hernández-Nieves, A.D.; Carro, P.; Usaj, G.; Balseiro, C.A.; Vela, M.E.; Salvarezza, R.C.; Fainstein, A. |
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Title |
From single to multiple Ag-layer modification of Au nanocavity substrates : a tunable probe of the chemical surface-enhanced Raman scattering mechanism |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
5 |
Issue |
7 |
Pages |
5433-5443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present experimental and computational results that enlighten the mechanisms underlying the chemical contribution to surface-enhanced Raman scattering (SERS). Gold void metallic arrays electrochemically covered either by a Ag monolayer or 10100 Ag layers were modified with a self-assembled monolayer of 4-mercaptopyridine as a molecular Raman probe displaying a rich and unexpected Raman response. A resonant increase of the Raman intensity in the red part of the spectrum is observed that cannot be related to plasmon excitations of the cavity-array. Notably, we find an additional 1020 time increase of the SERS amplification upon deposition of a single Ag layer on the Au substrate, which is, however, almost quenched upon deposition of 10 atomic layers. Further deposition of 100 atomic Ag layers results in a new increase of the SERS signal, consistent with the improved plasmonic efficiency of Ag bulk-like structures. The SERS response as a function of the Ag layer thickness is analyzed in terms of ab initio calculations and a microscopic model for the SERS chemical mechanism based on a resonant charge transfer process between the molecular HOMO state and the Fermi level in the metal surface. We find that a rearrangement of the electronic charge density related to the presence of the Ag monolayer in the Au/Ag/molecule complex causes an increase in the distance between the HOMO center of charge and the metallic image plane that is responsible for the variation of Raman enhancement between the studied substrates. Our results provide a general platform for studying the chemical contribution to SERS, and for enhancing the Raman efficiency of tailored Au-SERS templates through electrochemical modification with Ag films. |
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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 |
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Editor |
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Language |
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Wos |
000293035200019 |
Publication Date |
2011-06-15 |
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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 |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
26 |
Open Access |
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|
Notes |
; We acknowledge financial support from ANPCyT (Argentina, PICT08-1617, PICT08-2236, PICT06-621, PICT-CNPQ-08-0019, PAE 22711, PICT06-01061, PICT06-483) and Project CTQ2008-06017/BQU, Spain. N.G.T, E.C., A.D.H.N., R.C.S, G.U., C.A.B., and A.F. are also at CONICET. M.E.V. is a member of the research career of CIC BsAs. R.C.S., C.A.B., and A.F. are Guggenheim Foundation Fellows. We would like to thank Dr. M. H. Fonticelli for fruitful discussions on the electrochemical measurements and Dr. H. Pastoriza for the help with the SEM measurements. ; |
Approved |
Most recent IF: 13.942; 2011 IF: 11.421 |
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Call Number |
UA @ lucian @ c:irua:91775 |
Serial |
1285 |
Permanent link to this record |
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Author |
Tobías, G.; Beltrán-Porter, D.; Lebedev, O.I.; Van Tendeloo, G.; Rodríguez-Carvajal, J.; Fuertes, A. |
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Title |
Anion ordering and defect structure in Ruddlesden-Popper strontium niobium oxynitrides |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
43 |
Issue |
25 |
Pages |
8010-8017 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
Easton, Pa |
Editor |
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Language |
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Wos |
000225717700020 |
Publication Date |
2004-12-06 |
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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 |
0020-1669;1520-510X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
31 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.857; 2004 IF: 3.454 |
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Call Number |
UA @ lucian @ c:irua:54873 |
Serial |
120 |
Permanent link to this record |
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Author |
Tkachenko, D.V.; Sheridan, T.E.; Misko, V.R. |
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Title |
Dispersion relations for circular single and double dusty plasma chains |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physics of plasmas |
Abbreviated Journal |
Phys Plasmas |
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Volume |
18 |
Issue |
10 |
Pages |
103709,1-103709,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We derive dispersion relations for a system of identical particles confined in a two-dimensional annular harmonic well and which interact through a Yukawa potential, e.g., a dusty plasma ring. When the particles are in a single chain (i.e., a one-dimensional ring), we find a longitudinal acoustic mode and a transverse optical mode which show approximate agreement with the dispersion relation for a straight configuration for large radii of the ring. When the radius decreases, the dispersion relations modify: there appears an anticrossing of the modes near the crossing point resulting in a frequency gap between the lower and upper branches of the modified dispersion relations. For the double chain (i.e., a two-dimensional zigzag configuration), the dispersion relation has four branches: longitudinal acoustic and optical and transverse acoustic and optical. |
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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 |
Woodbury, N.Y. |
Editor |
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Language |
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Wos |
000296529600090 |
Publication Date |
2011-10-21 |
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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 |
1070-664X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.115 |
Times cited |
7 |
Open Access |
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|
Notes |
; We acknowledge fruitful discussions with F.M. Peeters, A. Matulis, and W.P. Ferreira. This work was supported by the “Odysseus” program of the Flemish Government and FWO-Vl. ; |
Approved |
Most recent IF: 2.115; 2011 IF: 2.147 |
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Call Number |
UA @ lucian @ c:irua:94052 |
Serial |
738 |
Permanent link to this record |
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Author |
Tkachenko, D.V.; Misko, V.R.; Peeters, F.M. |
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Title |
Dynamics of colloids in a narrow channel driven by a nonuniform force |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
80 |
Issue |
5 |
Pages |
051401,1-051401,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using Brownian dynamics simulations, we investigate the dynamics of colloids confined in two-dimensional narrow channels driven by a nonuniform force Fdr(y). We considered linear-gradient, parabolic, and deltalike driving-force profiles. This driving force induces melting of the colloidal solid (i.e., shear-induced melting), and the colloidal motion experiences a transition from elastic to plastic regime with increasing Fdr. For intermediate Fdr (i.e., in the transition region) the response of the system, i.e., the distribution of the velocities of the colloidal chains õi(y), in general does not coincide with the profile of the driving force Fdr(y), and depends on the magnitude of Fdr, the width of the channel, and the density of colloids. For example, we show that the onset of plasticity is first observed near the boundaries while the motion in the central region is elastic. This is explained by: (i) (in)commensurability between the chains due to the larger density of colloids near the boundaries, and (ii) the gradient in Fdr. Our study provides a deeper understanding of the dynamics of colloids in channels and could be accessed in experiments on colloids (or in dusty plasma) with, e.g., asymmetric channels or in the presence of a gradient potential field. |
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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 |
000272309500045 |
Publication Date |
2009-11-10 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2009 IF: 2.400 |
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Call Number |
UA @ lucian @ c:irua:80313 |
Serial |
774 |
Permanent link to this record |
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Author |
Tkachenko, D.V.; Misko, V.R.; Peeters, F.M. |
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Title |
Effect of correlated noise on quasi-one-dimensional diffusion |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
82 |
Issue |
5 |
Pages |
051102-051102,5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Single-file diffusion (SFD) of an infinite one-dimensional chain of interacting particles has a long-time mean-square displacement ∝t1/2, independent of the type of interparticle repulsive interaction. This behavior is also observed in finite-size chains, although only for certain intervals of time t depending on the chain length L, followed by the ∝t for t→∞, as we demonstrate for a closed circular chain of diffusing interacting particles. Here, we show that spatial correlation of noise slows down SFD and can result, depending on the amount of correlated noise, in either subdiffusive behavior ∝tα, where 0<α<1/2, or even in a total suppression of diffusion (in the limit N→∞). Spatial correlation can explain the subdiffusive behavior in recent SFD experiments in circular channels. |
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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 |
000283710100001 |
Publication Date |
2010-11-02 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
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Notes |
; We acknowledge discussions with M. Saint-Jean. This work was supported by the “Odysseus” program of the Flemish Government and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 2.366; 2010 IF: 2.352 |
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Call Number |
UA @ lucian @ c:irua:85799 |
Serial |
806 |
Permanent link to this record |
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Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
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Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
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Volume |
3 |
Issue |
4 |
Pages |
043024 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
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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 |
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Editor |
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Language |
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Wos |
000707506500001 |
Publication Date |
2021-10-11 |
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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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Temst, K.; Vandenberghe, W.G.; Sorée, B. |
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Title |
Atomistic modeling of spin and electron dynamics in two-dimensional magnets switched by two-dimensional topological insulators |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review applied |
Abbreviated Journal |
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Volume |
19 |
Issue |
1 |
Pages |
014040-14049 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
To design fast memory devices, we need material combinations that can facilitate fast read and write operations. We present a heterostructure comprising a two-dimensional (2D) magnet and a 2D topological insulator (TI) as a viable option for designing fast memory devices. We theoretically model the spin-charge dynamics between 2D magnets and 2D TIs. Using the adiabatic approximation, we combine the nonequi-librium Green's function method for spin-dependent electron transport and a time-quantified Monte Carlo method for simulating magnetization dynamics. We show that it is possible to switch a magnetic domain of a ferromagnet using the spin torque from spin-polarized edge states of a 2D TI. We show further that the switching of 2D magnets by TIs is strongly dependent on the interface exchange (Jint), and an opti-mal interface exchange, is required for efficient switching. Finally, we compare experimentally grown Cr compounds and show that Cr compounds with higher anisotropy (such as CrI3) result in a lower switching speed but a more stable magnetic order. |
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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 |
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Editor |
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Language |
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Wos |
000920227500002 |
Publication Date |
2023-01-12 |
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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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.6; 2023 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:194312 |
Serial |
7283 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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Volume |
6 |
Issue |
2 |
Pages |
025011 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio. |
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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 |
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Editor |
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Language |
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Wos |
000457856400002 |
Publication Date |
2019-01-22 |
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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 |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.937 |
Times cited |
3 |
Open Access |
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|
Notes |
; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:157464 |
Serial |
5198 |
Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
Title |
Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
103 |
Issue |
1 |
Pages |
014432 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. |
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Address |
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000609012000002 |
Publication Date |
2021-01-20 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
|
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 3.836 |
|
Call Number |
UA @ admin @ c:irua:176081 |
Serial |
6686 |
Permanent link to this record |
|
|
|
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
Title |
Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
|
|
Volume |
5 |
Issue |
1 |
Pages |
54 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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Language |
|
Wos |
000650635200004 |
Publication Date |
2021-05-14 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ admin @ c:irua:179063 |
Serial |
7001 |
Permanent link to this record |
|
|
|
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
|
Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
|
|
Volume |
|
Issue |
|
Pages |
141-145 |
|
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000766985400034 |
Publication Date |
2021-11-08 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
978-1-6654-0685-7 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
Permanent link to this record |
|
|
|
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
Title |
Carrier transport in a two-dimensional topological insulator nanoribbon in the presence of vacancy defects |
Type |
P1 Proceeding |
|
Year |
2018 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 24-26, 2018, Austin, TX |
Abbreviated Journal |
|
|
Volume |
|
Issue |
|
Pages |
92-96 |
|
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
We model transport through two-dimensional topological insulator (TI) nanoribbons. To model the quantum transport, we employ the non-equilibrium Green's function approach. With the presented approach, we study the effect of lattice imperfections on the carrier transport. We observe that the topologically protected edge states of TIs are robust against a high percentage (2%) of vacancy defects. We also investigate tunneling of the edge states in two decoupled TI nanoribbons. |
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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 |
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Editor |
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Language |
|
Wos |
000516619300024 |
Publication Date |
2018-12-08 |
|
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
978-1-5386-6790-3; 1946-1577; 978-1-5386-6791-0 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ admin @ c:irua:181281 |
Serial |
7579 |
Permanent link to this record |
|
|
|
|
Author |
Tiwari, S.; Van de Put, M.; Sorée, B.; Hinkle, C.; Vandenberghe, W.G. |
|
Title |
Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂ |
Type |
A1 Journal article |
|
Year |
2024 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
|
|
Volume |
16 |
Issue |
4 |
Pages |
4991-4998 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms. |
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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 |
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Editor |
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Language |
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Wos |
001155511900001 |
Publication Date |
2024-01-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
9.5 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 9.5; 2024 IF: 7.504 |
|
Call Number |
UA @ admin @ c:irua:203830 |
Serial |
9169 |
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. |
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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 |
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Language |
|
Wos |
000178934700046 |
Publication Date |
2002-10-31 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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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|
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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 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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Bristol |
Editor |
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Language |
|
Wos |
000283739100040 |
Publication Date |
2010-02-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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 |
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|
|
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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) |
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Abstract |
|
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Address |
|
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Corporate Author |
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Thesis |
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
Language |
|
Wos |
000247625700034 |
Publication Date |
2007-06-20 |
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Series Editor |
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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 |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
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Language |
|
Wos |
000268429000025 |
Publication Date |
2009-05-11 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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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 |
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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 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
Berlin |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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.; 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. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
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Language |
|
Wos |
000268064700149 |
Publication Date |
2009-04-23 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
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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 |
|
|
|
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
|
Title |
Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
78 |
Issue |
16 |
Pages |
165326,1-165326,7 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
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.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
|
Title |
Temperature effect on the 002 structure factor of ternary Ga1-xInxAs crystals |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
76 |
Issue |
7 |
Pages |
073303,1-4 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
|
|
Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
Language |
|
Wos |
000249155300011 |
Publication Date |
2007-08-03 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
|
Call Number |
UA @ lucian @ c:irua:66116 |
Serial |
3499 |
Permanent link to this record |
|
|
|
|
Author |
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) |
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Abstract |
|
|
Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
London |
Editor |
|
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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 |
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); |
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Abstract |
|
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000244827100028 |
Publication Date |
2007-01-08 |
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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 |
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|
|
|
Author |
Titantah, J.T.; Lamoen, D. |
|
Title |
Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
70 |
Issue |
|
Pages |
033101,1-4 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
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 |
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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. |
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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 |
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 |
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. |
|
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 |
Permanent link to this record |
|
|
|
|
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 |
Permanent link to this record |