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Records |
Links |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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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 |
000486397800003 |
Publication Date |
2019-08-03 |
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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 |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
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Permanent link to this record |
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Author |
Chwiej, T.; Bednarek, S.; Adamowski, J.; Szafran, B.; Peeters, F.M. |
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Title |
Coulomb-interaction driven anomaly in the Stark effect for an exciton in vertically coupled quantum dots |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of luminescence
T2 – 6th International Conference on Excitonic Processes in Condensed Matter, (EXCON 04), JUL 06-09, 2004, Cracow, POLAND |
Abbreviated Journal |
J Lumin |
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Volume |
112 |
Issue |
1-4 |
Pages |
122-126 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of the electric field on an exciton confined in a pair of vertically coupled quantum dots is studied. We use a single-band approximation and a parabolic model potential. As a result of these idealizations, we obtain a numerically solvable model, which is used to describe the influence of the electron-hole interaction on the Stark effect for the lowest-energy photo luminescence lines. We show that for intermediate tunnel coupling between the dots this interaction leads to an anomalous Stark effect with an essential deviation of the recombination energy from the usual quadratic dependence on the electric field. (c) 2004 Elsevier B.V. All rights reserved. |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000228439600029 |
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 |
0022-2313; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.686 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.686; 2005 IF: 1.518 |
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Call Number |
UA @ lucian @ c:irua:103675 |
Serial |
532 |
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Permanent link to this record |
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Author |
Dantas, D.S.; Chaves, A.; Farias, G.A.; Ramos, A.C.A.; Peeters, F.M. |
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Title |
Low-dimensional confining structures on the surface of helium films suspended on designed cavities |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of low temperature physics |
Abbreviated Journal |
J Low Temp Phys |
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Volume |
173 |
Issue |
3-4 |
Pages |
207-226 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the formation of quantum confined structures on the surface of a liquid helium film suspended on a nanostructured substrate. We show theoretically that, by nanostructuring the substrate, it is possible to change the geometry of the liquid helium surface, opening the possibility of designing and controlling the formation of valleys with different shapes. By applying an external electric field perpendicular to the substrate plane, surface electrons can be trapped into these valleys, as in a quantum dot. We investigate how the external parameters, such as the electric field strength and the height of the liquid helium bath, can be tuned to control the energy spectrum of the trapped surface electrons. |
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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 |
New York |
Editor |
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Language |
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Wos |
000324820300008 |
Publication Date |
2013-08-22 |
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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 |
0022-2291;1573-7357; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.3 |
Times cited |
1 |
Open Access |
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Notes |
; This work has received financial support from the Brazilian National Research Council (CNPq), Fundacao Cearense de Apoio ao Desenvolvimento Cientifico e Tecnologico (Funcap), CAPES and Pronex/CNPq/Funcap. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the bilateral project between CNPq and FWO-Vl. ; |
Approved |
Most recent IF: 1.3; 2013 IF: 1.036 |
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Call Number |
UA @ lucian @ c:irua:111140 |
Serial |
1845 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M. |
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Title |
The structure and manipulation of vortex states in a superconducting square with 2 × 2 blind holes |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of low temperature physics |
Abbreviated Journal |
J Low Temp Phys |
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Volume |
139 |
Issue |
1 |
Pages |
229-238 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York |
Editor |
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Language |
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Wos |
000228853900021 |
Publication Date |
2005-04-29 |
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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 |
0022-2291;1573-7357; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.3 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.3; 2005 IF: 0.753 |
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Call Number |
UA @ lucian @ c:irua:57246 |
Serial |
3284 |
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Permanent link to this record |
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Author |
Milošević, M.V.; Peeters, F.M. |
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Title |
Vortex-antivortex lattices in superconducting films with magnetic pinning arrays |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of low temperature physics |
Abbreviated Journal |
J Low Temp Phys |
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Volume |
139 |
Issue |
1 |
Pages |
257-272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
2005-04-29 |
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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 |
0022-2291;1573-7357; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.3 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.3; 2005 IF: 0.753 |
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Call Number |
UA @ lucian @ c:irua:57245 |
Serial |
3853 |
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Permanent link to this record |
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Author |
Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M. |
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Title |
The vortex-magnetic dipole interaction in the London approximation |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Journal of low temperature physics |
Abbreviated Journal |
J Low Temp Phys |
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Volume |
130 |
Issue |
3/4 |
Pages |
321-331 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York |
Editor |
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Language |
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Wos |
000180742900014 |
Publication Date |
2003-03-28 |
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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 |
0022-2291; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.3 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.3; 2003 IF: 1.171 |
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Call Number |
UA @ lucian @ c:irua:44987 |
Serial |
3868 |
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Permanent link to this record |
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Author |
Milošević, M.V.; Peeters, F.M. |
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Title |
Vortex matter in the presence of magnetic pinning centra |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Journal of low temperature physics |
Abbreviated Journal |
J Low Temp Phys |
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Volume |
130 |
Issue |
3/4 |
Pages |
311-320 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York |
Editor |
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Language |
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Wos |
000180742900013 |
Publication Date |
2003-03-28 |
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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 |
0022-2291; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.3 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.3; 2003 IF: 1.171 |
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Call Number |
UA @ lucian @ c:irua:44988 |
Serial |
3875 |
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Permanent link to this record |
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Author |
Borkowski, R.; Straub, M.; Ou, Y.; Lefevre, Y.; Jelić, Ž.L.; Lanneer, W.; Kaneda, N.; Mahadevan, A.; Hueckstaedt, V.; van Veen, D.; Houtsma, V.; Coomans, W.; Bonk, R.; Maes, J. |
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Title |
FLCS-PON : a 100 Gbit/s flexible passive optical network: concepts and field trial |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Lightwave Technology |
Abbreviated Journal |
J Lightwave Technol |
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Volume |
39 |
Issue |
16 |
Pages |
5314-5324 |
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Keywords |
A1 Journal article; Mass communications; Condensed Matter Theory (CMT) |
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Abstract |
We demonstrate concepts and results of a field trial for a flexible-rate passive optical network (FLCS-PON), which delivers bitrates up to 100 Gbit/s and allows for adaptations in the transmission method to match the users' channel conditions and optimize throughput. FLCS-PON builds on top of the hardware ecosystem that will be developed for ITU-T 50 Gbit/s PON and employs three new ingredients: optical network unit (ONU) grouping, flexible modulation format, and flexible forward error correction (FEC) code rate. Together, these techniques take advantage of the optical distribution network (ODN) statistics to realize a system capable of more than twofold throughput increase compared to the upcoming 50 Gbit/s PON, but still able to support a full array of deployed fiber edge cases, which are problematic for legacy PONs. In this paper we explain the concepts behind enabling techniques of FLCS-PON. We then report on a field trial over a deployed fiber infrastructure, using a system consisting of one FLCS-PON OLT and two ONUs. We report both pre- and post-forward-error-correction (post-FEC) performance of our system, demonstrating achievable net bitrate over an operator's fiber infrastructure. We realize a downlink transmission at double the speed of ITU-T 50 Gbit/s PON for ONUs exhibiting lower optical path loss (OPL), while simultaneously continue to support ONUs at high OPLs. We additionally realize a record-high 31.5 dB loss budget for 100 Gbit/s transmission using a direct-detection ONU with an optical preamplifier. |
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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 |
000692209800017 |
Publication Date |
2021-08-06 |
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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 |
0733-8724 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.671 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.671 |
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Call Number |
UA @ admin @ c:irua:181586 |
Serial |
6995 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
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Volume |
109 |
Issue |
2 |
Pages |
286-292 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
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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 |
000270506500014 |
Publication Date |
2009-09-18 |
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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 |
1063-7761;1090-6509; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
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Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
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Permanent link to this record |
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Author |
Stosic, D.; Stosic, D.; Ludermir, T.; Stosic, B.; Milošević, M.V. |
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Title |
GPU-advanced 3D electromagnetic simulations of superconductors in the Ginzburg-Landau formalism |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of computational physics |
Abbreviated Journal |
J Comput Phys |
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Volume |
322 |
Issue |
322 |
Pages |
183-198 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ginzburg-Landau theory is one of the most powerful phenomenological theories in physics, with particular predictive value in superconductivity. The formalism solves coupled nonlinear differential equations for both the electronic and magnetic responsiveness of a given superconductor to external electromagnetic excitations. With order parameter varying on the short scale of the coherence length, and the magnetic field being long-range, the numerical handling of 3D simulations becomes extremely challenging and time-consuming for realistic samples. Here we show precisely how one can employ graphics-processing units (GPUs) for this type of calculations, and obtain physics answers of interest in a reasonable time-frame – with speedup of over 100x compared to best available CPU implementations of the theory on a 2563grid. (C) 2016 Elsevier Inc. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000381585100010 |
Publication Date |
2016-06-28 |
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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 |
0021-9991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.744 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported through research grants from Brazilian agencies CNPq (306719/2012-6, 140840/2016-8) and FACEPE (IBPG-0510-1.03/15), BOF-UA, and the Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 2.744 |
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Call Number |
UA @ lucian @ c:irua:137115 |
Serial |
4354 |
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Permanent link to this record |
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Author |
Van de Put, M.L.; Sorée, B.; Magnus, W. |
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Title |
Efficient solution of the Wigner-Liouville equation using a spectral decomposition of the force field |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of computational physics |
Abbreviated Journal |
J Comput Phys |
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Volume |
350 |
Issue |
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Pages |
314-325 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The Wigner-Liouville equation is reformulated using a spectral decomposition of the classical force field instead of the potential energy. The latter is shown to simplify the Wigner-Liouville kernel both conceptually and numerically as the spectral force Wigner-Liouville equation avoids the numerical evaluation of the highly oscillatory Wigner kernel which is nonlocal in both position and momentum. The quantum mechanical evolution is instead governed by a term local in space and non-local in momentum, where the non locality in momentum has only a limited range. An interpretation of the time evolution in terms of two processes is presented; a classical evolution under the influence of the averaged driving field, and a probability-preserving quantum-mechanical generation and annihilation term. Using the inherent stability and reduced complexity, a direct deterministic numerical implementation using Chebyshev and Fourier pseudo-spectral methods is detailed. For the purpose of illustration, we present results for the time evolution of a one-dimensional resonant tunneling diode driven out of equilibrium. (C) 2017 Elsevier Inc. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000413379000016 |
Publication Date |
2017-09-02 |
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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 |
0021-9991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.744 |
Times cited |
5 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.744 |
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Call Number |
UA @ lucian @ c:irua:146630 |
Serial |
4780 |
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Permanent link to this record |
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Author |
Sorée, B.; Magnus, W.; Pourtois, G. |
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Title |
Analytical and self-consistent quantum mechanical model for a surrounding gate MOS nanowire operated in JFET mode |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
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Volume |
7 |
Issue |
3 |
Pages |
380-383 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We derive an analytical model for the electrostatics and the drive current in a silicon nanowire operating in JFET mode. We show that there exists a range of nanowire radii and doping densities for which the nanowire JFET satisfies reasonable device characteristics. For thin nanowires we have developed a self-consistent quantum mechanical model to obtain the electronic structure. |
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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 |
S.l. |
Editor |
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Language |
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Wos |
000208473800067 |
Publication Date |
2008-02-20 |
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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 |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
70 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2008 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:89504 |
Serial |
107 |
|
Permanent link to this record |
|
|
|
|
Author |
Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
|
Title |
The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
S.l. |
Editor |
|
|
|
Language |
|
Wos |
000208473800066 |
Publication Date |
2008-02-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2008 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:69620 |
Serial |
808 |
|
Permanent link to this record |
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|
|
|
Author |
Pourghaderi, M.A.; Magnus, W.; Sorée, B.; de Meyer, K.; Meuris, M.; Heyns, M. |
|
|
Title |
General 2D Schrödinger-Poisson solver with open boundary conditions for nano-scale CMOS transistors |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
7 |
Issue |
4 |
Pages |
475-484 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Employing the quantum transmitting boundary (QTB) method, we have developed a two-dimensional Schrödinger-Poisson solver in order to investigate quantum transport in nano-scale CMOS transistors subjected to open boundary conditions. In this paper we briefly describe the building blocks of the solver that was originally written to model silicon devices. Next, we explain how to extend the code to semiconducting materials such as germanium, having conduction bands with energy ellipsoids that are neither parallel nor perpendicular to the channel interfaces or even to each other. The latter introduces mixed derivatives in the 2D effective mass equation, thereby heavily complicating the implementation of open boundary conditions. We present a generalized quantum transmitting boundary method that mainly leans on the completeness of the eigenstates of the effective mass equation. Finally, we propose a new algorithm to calculate the chemical potentials of the source and drain reservoirs, taking into account their mutual interaction at high drain voltages. As an illustration, we present the potential and carrier density profiles obtained for a (111) Ge NMOS transistor as well as the ballistic current characteristics. |
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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 |
S.l. |
Editor |
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|
Language |
|
Wos |
000209032500002 |
Publication Date |
2008-09-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2008 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:89505 |
Serial |
1322 |
|
Permanent link to this record |
|
|
|
|
Author |
Magnus, W.; Brosens, F.; Sorée, B. |
|
|
Title |
Modeling drive currents and leakage currents : a dynamic approach |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
8 |
Issue |
3/4 |
Pages |
307-323 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
|
|
Abstract |
The dynamics of electrons and holes propagating through the nano-scaled channels of modern semiconductor devices can be seen as a widespread manifestation of non-equilibrium statistical physics and its ruling principles. In this respect both the devices that are pushing conventional CMOS technology towards the final frontiers of Moores law and the upcoming set of alternative, novel nanostructures grounded on entirely new concepts and working principles, provide an almost unlimited playground for assessing physical models and numerical techniques emerging from classical and quantum mechanical non-equilibrium theory. In this paper we revisit the Boltzmann as well as the WignerBoltzmann equation which offers a valuable platform to study transport of charge carriers taking part in drive currents. We focus on a numerical procedure that regained attention recently as an alternative tool to solve the time-dependent Boltzmann equation for inhomogeneous systems, such as the channel regions of field-effect transistors, and we discuss its extension to the WignerBoltzmann equation. Furthermore, we pay attention to the calculation of tunneling leakage currents. The latter typically occurs in nano-scaled transistors when part of the carrier distribution sustaining the drive current is found to tunnel into the gate due the presence of an ultra-thin insulating barrier separating the gate from the channel region. In particular, we discuss the paradox related to the very existence of leakage currents established by electrons occupying quasi-bound states, while the (real) wave functions of the latter cannot carry net currents. Finally, we describe a simple model to resolve the paradox as well as to estimate gate currents provided the local carrier generation rates largely exceed the tunneling rates. |
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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 |
S.l. |
Editor |
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Language |
|
Wos |
000208236100009 |
Publication Date |
2009-09-28 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2009 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:89503 |
Serial |
2110 |
|
Permanent link to this record |
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|
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Author |
Sorée, B.; Magnus, W. |
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|
Title |
Quantized conductance without reservoirs : method of the nonequilibrium statistical operator |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
6 |
Issue |
1/3 |
Pages |
255-258 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
We introduce a generalized non-equilibrium statistical operator (NSO) to study a current-carrying system. The NSO is used to derive a set of quantum kinetic equations based on quantum mechanical balance equations. The quantum kinetic equations are solved self-consistently together with Poissons equation to solve a general transport problem. We show that these kinetic equations can be used to rederive the Landauer formula for the conductance of a quantum point contact, without any reference to reservoirs at different chemical potentials. Instead, energy dissipation is taken into account explicitly through the electron-phonon interaction. We find that both elastic and inelastic scattering are necessary to obtain the Landauer conductance. |
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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 |
S.l. |
Editor |
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Language |
|
Wos |
000208473600062 |
Publication Date |
2007-01-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
1.526 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2007 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:89506 |
Serial |
2769 |
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Permanent link to this record |
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|
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Author |
Sels, D.; Sorée, B.; Groeseneken, G. |
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Title |
Quantum ballistic transport in the junctionless nanowire pinch-off field effect transistor |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
10 |
Issue |
1 |
Pages |
216-221 |
|
|
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this work we investigate quantum ballistic transport in ultrasmall junctionless and inversion mode semiconducting nanowire transistors within the framework of the self-consistent Schrödinger-Poisson problem. The quantum transmitting boundary method is used to generate open boundary conditions between the active region and the electron reservoirs. We adopt a subband decomposition approach to make the problem numerically tractable and make a comparison of four different numerical approaches to solve the self-consistent Schrödinger-Poisson problem. Finally we discuss the IV-characteristics for small (r≤5 nm) GaAs nanowire transistors. The novel junctionless pinch-off FET or junctionless nanowire transistor is extensively compared with the gate-all-around (GAA) nanowire MOSFET. |
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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 |
S.l. |
Editor |
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Language |
|
Wos |
000300735800021 |
Publication Date |
2011-02-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
12 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 1.526; 2011 IF: 1.211 |
|
|
Call Number |
UA @ lucian @ c:irua:89501 |
Serial |
2772 |
|
Permanent link to this record |
|
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|
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Author |
Masir, M.R.; Peeters, F.M. |
|
|
Title |
Scattering of Dirac electrons by a random array of magnetic flux tubes |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
12 |
Issue |
2 |
Pages |
115-122 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The scattering of two-dimensional (2D) massless electrons as presented in graphene in the presence of a random array of circular magnetic flux tubes is investigated. The momentum relaxation time and the Hall factor are obtained using optical theorem techniques for scattering. Electrons with energy close to those of the Landau levels of the flux tubes exhibit resonant scattering and have a long life-time to reside inside the magnetic flux tube. These resonances appear as sharp structures in the Hall factor and the magneto-resistance. |
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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 |
S.l. |
Editor |
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Language |
|
Wos |
000320044900007 |
Publication Date |
2013-02-15 |
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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 |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN and the Flemish Science Foundation (FWO-Vl). We acknowledge fruitful discussions with A. Matulis. ; |
Approved |
Most recent IF: 1.526; 2013 IF: 1.372 |
|
|
Call Number |
UA @ lucian @ c:irua:109615 |
Serial |
2950 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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|
Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
108 |
Issue |
|
Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000072588400025 |
Publication Date |
2002-07-26 |
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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 |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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|
Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
|
Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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|
Volume |
101 |
Issue |
|
Pages |
1435-1443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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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 |
2.952 |
Times cited |
39 |
Open Access |
|
|
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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|
Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (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 |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000175905800044 |
Publication Date |
2002-07-26 |
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Series Editor |
|
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 |
12 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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|
Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
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Permanent link to this record |
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Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
140 |
Issue |
7 |
Pages |
074304-74309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000332039900020 |
Publication Date |
2014-02-20 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
30 |
Open Access |
|
|
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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|
Call Number |
UA @ lucian @ c:irua:115857 |
Serial |
1002 |
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Permanent link to this record |
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Author |
Michel, K.H. |
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Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
|
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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 |
2.952 |
Times cited |
20 |
Open Access |
|
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|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
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Permanent link to this record |
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Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
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Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
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Place of Publication |
New York, N.Y. |
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Wos |
000265486300036 |
Publication Date |
2009-04-22 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
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Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
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Permanent link to this record |
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Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
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Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
142 |
Issue |
142 |
Pages |
024902 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
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Place of Publication |
New York, N.Y. |
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Wos |
000348129700053 |
Publication Date |
2015-01-10 |
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ISSN |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
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Call Number |
c:irua:123832 |
Serial |
3267 |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
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Place of Publication |
New York, N.Y. |
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Wos |
000226918100018 |
Publication Date |
2005-02-02 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
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Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
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Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
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Title |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
126 |
Issue |
6 |
Pages |
064304,1-15 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Wos |
000244250200008 |
Publication Date |
2007-02-09 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
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Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
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Permanent link to this record |
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Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
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Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
121 |
Issue |
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Pages |
321 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Wos |
000222112100035 |
Publication Date |
2004-06-16 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
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Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
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Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
145 |
Issue |
145 |
Pages |
014101 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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Wos |
000379584700003 |
Publication Date |
2016-07-05 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
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Call Number |
c:irua:134290 |
Serial |
4099 |
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Permanent link to this record |
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Author |
Kandemir, A.; Peeters, F.M.; Sahin, H. |
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Title |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
149 |
Issue |
8 |
Pages |
084707 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. |
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Place of Publication |
New York, N.Y. |
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Wos |
000444035800044 |
Publication Date |
2018-08-30 |
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Series Volume |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; |
Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 |
Serial |
5115 |
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Permanent link to this record |