Records |
Author |
Vermeulen, B.B.; Sorée, B.; Couet, S.; Temst, K.; Van Nguyen, D. |
Title |
Progress in spin logic devices based on domain-wall motion |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Micromachines |
Abbreviated Journal |
|
Volume |
15 |
Issue |
6 |
Pages |
696-20 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Spintronics, utilizing both the charge and spin of electrons, benefits from the nonvolatility, low switching energy, and collective behavior of magnetization. These properties allow the development of magnetoresistive random access memories, with magnetic tunnel junctions (MTJs) playing a central role. Various spin logic concepts are also extensively explored. Among these, spin logic devices based on the motion of magnetic domain walls (DWs) enable the implementation of compact and energy-efficient logic circuits. In these devices, DW motion within a magnetic track enables spin information processing, while MTJs at the input and output serve as electrical writing and reading elements. DW logic holds promise for simplifying logic circuit complexity by performing multiple functions within a single device. Nevertheless, the demonstration of DW logic circuits with electrical writing and reading at the nanoscale is still needed to unveil their practical application potential. In this review, we discuss material advancements for high-speed DW motion, progress in DW logic devices, groundbreaking demonstrations of current-driven DW logic, and its potential for practical applications. Additionally, we discuss alternative approaches for current-free information propagation, along with challenges and prospects for the development of DW logic. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001256 |
Publication Date |
2024-05-27 |
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 |
2072-666x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS full record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:207054 |
Serial |
9312 |
Permanent link to this record |
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Author |
Ghosh, S.; Pradhan, B.; Bandyopadhyay, A.; Skvortsova, I.; Zhang, Y.; Sternemann, C.; Paulus, M.; Bals, S.; Hofkens, J.; Karki, K.J.; Materny, A. |
Title |
Rashba-type band splitting effect in 2D (PEA)₂PbI₄ perovskites and its impact on exciton-phonon coupling |
Type |
A1 Journal article |
Year |
2024 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
|
Volume |
15 |
Issue |
31 |
Pages |
7970-7978 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Despite a few recent reports on Rashba effects in two-dimensional (2D) Ruddlesden-Popper (RP) hybrid perovskites, the precise role of organic spacer cations in influencing Rashba band splitting remains unclear. Here, using a combination of temperature-dependent two-photon photoluminescence (2PPL) and time-resolved photoluminescence spectroscopy, alongside density functional theory (DFT) calculations, we contribute to significant insights into the Rashba band splitting found for 2D RP hybrid perovskites. The results demonstrate that the polarity of the organic spacer cation is crucial in inducing structural distortions that lead to Rashba-type band splitting. Our investigations show that the intricate details of the Rashba band splitting occur for organic cations with low polarity but not for more polar ones. Furthermore, we have observed stronger exciton-phonon interactions due to the Rashba-type band splitting effect. These findings clarify the importance of selecting appropriate organic spacer cations to manipulate the electronic properties of 2D perovskites. |
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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 |
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280 |
Publication Date |
2024-07-30 |
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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 5.7; 2024 IF: 9.353 |
Call Number |
UA @ admin @ c:irua:207672 |
Serial |
9313 |
Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D. |
Title |
Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Diamond And Related Materials |
Abbreviated Journal |
Diam Relat Mater |
Volume |
16 |
Issue |
3 |
Pages |
581-588 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
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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 |
000244827100028 |
Publication Date |
2007-01-08 |
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 |
|
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 |
Paolella, A.; Bertoni, G.; Hovington, P.; Feng, Z.; Flacau, R.; Prato, M.; Colombo, M.; Marras, S.; Manna, L.; Turner, S.; Van Tendeloo, G.; Guerfi, A.; Demopoulos, G.P.; Zaghib, K.; |
Title |
Cation exchange mediated elimination of the Fe-antisites in the hydrothermal synthesis of LiFePO4 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Nano energy |
Abbreviated Journal |
Nano Energy |
Volume |
16 |
Issue |
16 |
Pages |
256-267 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In this work we elucidate the elimination of mechanism Fe-antisite defects in lithium iron phosphate (LiFePO4) during the hydrothermal synthesis. Compelling evidence of this effect is provided by combining Neutron Powder Diffraction (NPD), High Resolution (Scanning) Transmission Electron Microscopy (HR-(S)TEM), Electron Energy Loss Spectroscopy (EELS), X-Ray Photoelectron Spectroscopy (XPS) and calculations. We found: i) the first intermediate vivianite inevitably creates Fe-antisite defects in LiFePO4; ii) the removal of these antisite defects by cation exchange is assisted by a nanometer-thick amorphous layer, rich in Li, that enwraps the LiFePO4 crystals. |
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 |
000364579300027 |
Publication Date |
2015-06-19 |
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 |
|
ISSN |
2211-2855; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.343 |
Times cited |
27 |
Open Access |
|
Notes |
The authorswanttoacknowledgeVincentGariepy,Cathe- rine Gagnon,JulieTrottier,DanielClement,Dr.CyrilFaure of IREQ,Dr.GaiaTomaselloofInstitutfürTheoretische PhysikFreieUniversitätBerlinandProf.MichelArmandof CICenergigune forhelpfuldiscussionsandtechnical supports. |
Approved |
Most recent IF: 12.343; 2015 IF: 10.325 |
Call Number |
c:irua:127688 |
Serial |
296 |
Permanent link to this record |
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Author |
Verbeeck, J.; Van Aert, S.; Zhang, L.; Haiyan, T.; Schattschneider, P.; Rosenauer, A. |
Title |
Computational aspects in quantitative EELS |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
Volume |
16 |
Issue |
S:2 |
Pages |
240-241 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge, Mass. |
Editor |
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Language |
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Wos |
|
Publication Date |
2010-08-26 |
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 |
|
ISSN |
1431-9276;1435-8115; |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
1.891 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.891; 2010 IF: 3.259 |
Call Number |
UA @ lucian @ c:irua:96556UA @ admin @ c:irua:96556 |
Serial |
454 |
Permanent link to this record |
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Author |
Panin, R.V.; Shpanchenko, R.V.; Mironov, A.V.; Velikodny, Y.A.; Antipov, E.V.; Hadermann, J.; Tarnopolsky, V.A.; Yaroslavtsev, A.B.; Kaul, E.E.; Geibel, C. |
Title |
Crystal structure, polymorphism, and properties of the new vanadyl phosphate Na4VO(PO4)2 |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
16 |
Issue |
|
Pages |
1048-1055 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000220304100014 |
Publication Date |
2004-03-16 |
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 |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
Call Number |
UA @ lucian @ c:irua:43873 |
Serial |
577 |
Permanent link to this record |
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Author |
Trolliard, G.; Benmechta, R.; Mercurio, D.; Lebedev, O.I. |
Title |
The determination of the interface structure between ionocovalent compounds: the general case study of the Al2O3/ZrO2 large mis-fit system |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
Volume |
16 |
Issue |
36 |
Pages |
3640-3650 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000240501100009 |
Publication Date |
2006-08-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:60793 |
Serial |
677 |
Permanent link to this record |
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Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000340075700048 |
Publication Date |
2014-07-02 |
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 |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
Permanent link to this record |
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|
Author |
Schweigert, V.A.; Peeters, F.M. |
Title |
Dynamics of a finite classical two-dimensional system |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Superlattices and microstructures |
Abbreviated Journal |
Superlattice Microst |
Volume |
16 |
Issue |
3 |
Pages |
243-247 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The spectral properties of a classical two-dimensional (2D) cluster of charged particles which are confined by a quadratic potential are calculated. Using the method of Newton optimization we obtain the ground state and the metastable states. For a given configuration the eigenvectors and eigenfrequencies for the normal modes are obtained using the Householder diagonalization technique for the dynamical matrix whose elements are the second derivative of the potential energy. For small clusters the lowest excitation corresponds to an intershell rotation. Magic numbers are associated to clusters which are most stable against intershell rotation. For large clusters the lowest excitation is a vortex/anti-vortex pair. |
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 |
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Language |
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Wos |
A1994QE75400007 |
Publication Date |
2009-07-08 |
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 |
0749-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.097 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:99951 |
Serial |
772 |
Permanent link to this record |
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Author |
Tadić, M.; Peeters, F.M. |
Title |
Exciton states and oscillator strength in two vertically coupled InP/InGaP quantum discs |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
16 |
Issue |
47 |
Pages |
8633-8652 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Quantum mechanical coupling and strain in two vertically arranged InP/InGaP quantum dots is studied as a function of the size of the dots and the spacer thickness. The strain distribution is determined by the continuum mechanical model, while the single-band effective-mass equation and the multiband k (.) p theory are employed to compute the conduction and valence band energy levels, respectively. The exciton states are obtained from an exact diagonalization approach, and we also compute the oscillator strength for recombination. We found that the light holes are confined by strain to the spacer, which is the reason that the hole states exhibit coupling at much larger distances as compared with the electrons. At small d, the doublet structure of the hole energy levels arises as a consequence of the relocation of the light hole from the matrix to the regions located-outside the stack, close to the dot-matrix interface. When d varies, the exciton ground state exhibits numerous anticrossings with other states, which are related to the changing spatial localization of the hole as a function of d. The oscillator strength of the exciton recombination is strongly reduced in a certain range of spacer thicknesses, which effectively turns a bright exciton state into a dark one. This effect is associated with anticrossings between exciton energy levels. |
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 |
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Language |
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Wos |
000225796800016 |
Publication Date |
2004-11-13 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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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; 2004 IF: 2.049 |
Call Number |
UA @ lucian @ c:irua:99315 |
Serial |
1116 |
Permanent link to this record |
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Author |
Krstajic, P.M.; Ivanov, V.A.; Peeters, F.M.; Fleurov, V.; Kikoin, K. |
Title |
Ferromagnetism in Mn-doped GaAs : the kinematic exchange |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Journal of superconductivity
T2 – PASPS Conference 2002, JUL, 2002, WURZBURG, GERMANY |
Abbreviated Journal |
J Supercond |
Volume |
16 |
Issue |
1 |
Pages |
111-113 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We developed a microscopic model in order to describe the onset of ferromagnetism (FM) in GaAs:Mn. The proposed kinematic mechanism bears resemblances with the Zener exchange. The calculated Curie temperature for GaAs: Mn is in good agreement with available experimental data of the Curie temperature as a function of the manganese concentration. |
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 |
000182060400027 |
Publication Date |
2003-06-06 |
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 |
0896-1107; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:103314 |
Serial |
1183 |
Permanent link to this record |
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Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
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 |
000259645200003 |
Publication Date |
2008-09-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
Permanent link to this record |
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|
|
Author |
Papp, G.; Peeters, F.M. |
Title |
Giant magnetoresistance in a two-dimensional electron gas modulated by magnetic barriers |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
16 |
Issue |
46 |
Pages |
8275-8283 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The temperature-dependent giant magnetoresistance effect is investigated in a magnetically modulated two-dimensional electron gas, which can be realized by depositing two parallel ferromagnets on the top and bottom of a heterostructure. The effective potential for electrons arising for parallel magnetization allows the electrons to resonantly tunnel through the magnetic barriers, while this is excluded in the anti-parallel situation. Such a discrepancy results in a giant magnetoresistance ratio (MRR), which can be up to 10(31)%. The MRR shows a strong dependence on temperature, but our study indicates that for realistic parameters for a GaAs heterostructure the effect can be as high as 10(4)% at 4 K. |
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 |
000225706000017 |
Publication Date |
2004-11-06 |
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 |
69 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2004 IF: 2.049 |
Call Number |
UA @ lucian @ c:irua:103718 |
Serial |
1338 |
Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
Permanent link to this record |
|
|
|
Author |
Zhang, F.; Vanmeensel, K.; Batuk, M.; Hadermann, J.; Inokoshi, M.; Van Meerbeek, B.; Naert, I.; Vleugels, J. |
Title |
Highly-translucent, strong and aging-resistant 3Y-TZP ceramics for dental restoration by grain boundary segregation |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Acta biomaterialia |
Abbreviated Journal |
Acta Biomater |
Volume |
16 |
Issue |
16 |
Pages |
215-222 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Latest trends in dental restorative ceramics involve the development of full-contour 3Y-TZP ceramics which can avoid chipping of veneering porcelains. Among the challenges are the low translucency and the hydrothermal stability of 3Y-TZP ceramics. In this work, different trivalent oxides (Al2O3, Sc2O3, Nd2O3 and La2O3) were selected to dope 3Y-TZP ceramics. Results show that dopant segregation was a key factor to design hydrothermally stable and high-translucent 3Y-TZP ceramics and the cation dopant radius could be used as a controlling parameter. A large trivalent dopant, oversized as compared to Zr4+, exhibiting strong segregation at the ZrO2 grain boundary was preferred. The introduction of 0.2 mol% La2O3 in conventional 0.10.25 wt.% Al2O3-doped 3Y-TZP resulted in an excellent combination of high translucency and superior hydrothermal stability, while retaining excellent mechanical properties. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
S.l. |
Editor |
|
Language |
|
Wos |
000351978600021 |
Publication Date |
2015-02-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-7061; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.319 |
Times cited |
54 |
Open Access |
|
Notes |
Fwo G043110n |
Approved |
Most recent IF: 6.319; 2015 IF: 6.025 |
Call Number |
c:irua:124421 |
Serial |
1473 |
Permanent link to this record |
|
|
|
Author |
Van Tendeloo, G.; Krekels, T. |
Title |
HREM of ceramic high Tc superconductors |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Journal of the European Ceramic Society |
Abbreviated Journal |
J Eur Ceram Soc |
Volume |
16 |
Issue |
|
Pages |
367-378 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Barking |
Editor |
|
Language |
|
Wos |
A1996UC80200005 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0955-2219; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.947 |
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:16861 |
Serial |
1507 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Gijbels, R.; Goedheer, W. |
Title |
Improved hybrid Monte Carlo-fluid model for the electrical characteristics in an analytical radiofrequency glow discharge in argon |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
16 |
Issue |
|
Pages |
750-755 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000170034200006 |
Publication Date |
2002-07-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.379 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.379; 2001 IF: 3.305 |
Call Number |
UA @ lucian @ c:irua:37249 |
Serial |
1566 |
Permanent link to this record |
|
|
|
Author |
Ghica, C.; Nistor, L.; Bender, H.; Steegen, A.; Lauwers, A.; Maex, K.; van Landuyt, J. |
Title |
In situ transmission electron microscopy study of the silicidation process in Co thin films on patterned (001) Si substrates |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Journal of materials research |
Abbreviated Journal |
J Mater Res |
Volume |
16 |
Issue |
3 |
Pages |
701-708 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The results of an in situ transmission electron microscopy study of the formation of Co-silicides on patterned (001) Si substrates are discussed. It is shown that the results of the in situ heating experiments agreed very well with the data based on standard rapid thermal annealing experiments. Fast heating rates resulted in better definition of the silicide lines. Also, better lines were obtained for samples that received already a low-temperature ex situ anneal. A Ti cap layer gave rise to a higher degree of epitaxy in the CoSi2 silicide. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000167407200011 |
Publication Date |
2008-03-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0884-2914;2044-5326; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.673 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.673; 2001 IF: 1.539 |
Call Number |
UA @ lucian @ c:irua:103926 |
Serial |
1588 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Naylor, J.; Hatcher, M.; Jones, W.J.; Mason, R. |
Title |
Influence of sticking coefficients on the behavior of sputtered atoms in an argon glow discharge: modeling and comparison with experiment |
Type |
A1 Journal article |
Year |
1998 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Vac Sci Technol A |
Volume |
16 |
Issue |
4 |
Pages |
2400-2410 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000074852700061 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0734-2101; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.374 |
Times cited |
12 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.374; 1998 IF: 1.612 |
Call Number |
UA @ lucian @ c:irua:24124 |
Serial |
1634 |
Permanent link to this record |
|
|
|
Author |
Saeed, A.; Khan, A.W.; Shafiq, M.; Jan, F.; Abrar, M.; Zaka-ul-Islam, M.; Zakaullah, M. |
Title |
Investigation of 50 Hz pulsed DC nitrogen plasma with active screen cage by trace rare gas optical emission spectroscopy |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Plasma science & technology |
Abbreviated Journal |
Plasma Sci Technol |
Volume |
16 |
Issue |
4 |
Pages |
324-328 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Optical emission spectroscopy is used to investigate the nitrogen-hydrogen with trace rare gas (4% Ar) plasma generated by 50 Hz pulsed DC discharges. The filling pressure varies from 1 mbar to 5 mbar and the current density ranges from 1 mA.cm(-2) to 4 mA.cm(-2). The hydrogen concentration in the mixture plasma varies from 0% to 80%, with the objective of identifying the optimum pressure, current density and hydrogen concentration for active species ([N] and [N-2]) generation. It is observed that in an N-2-H-2 gas mixture, the concentration of N atom density decreases with filling pressure and increases with current density, with other parameters of the discharge kept unchanged. The maximum concentrations of active species were found for 40% H-2 in the mixture at 3 mbar pressure and current density of 4 mA.cm(-2). |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Institute of Plasma Physics, the Chinese Academy of Sciences |
Place of Publication |
Beijing |
Editor |
|
Language |
|
Wos |
000335909600005 |
Publication Date |
2014-04-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1009-0630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
0.83 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 0.83; 2014 IF: 0.579 |
Call Number |
UA @ lucian @ c:irua:117686 |
Serial |
1728 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Gijbels, R. |
Title |
Modeling of a microsecond pulsed glow discharge: behavior of the argon excited levels and of the sputtered copper atoms and ions |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
16 |
Issue |
|
Pages |
239-249 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000167163200001 |
Publication Date |
2002-07-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.379 |
Times cited |
36 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.379; 2001 IF: 3.305 |
Call Number |
UA @ lucian @ c:irua:34146 |
Serial |
2116 |
Permanent link to this record |
|
|
|
Author |
Guerrero, A.; Pfannmöller, M.; Kovalenko, A.; Ripolles, T.S.; Heidari, H.; Bals, S.; Kaufmann, L.-D.; Bisquert, J.; Garcia-Belmonte, G. |
Title |
Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Organic electronics: physics, materials, applications |
Abbreviated Journal |
Org Electron |
Volume |
16 |
Issue |
16 |
Pages |
227-233 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000345649500029 |
Publication Date |
2014-11-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1566-1199; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.399 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
287594 Sunflower; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 3.399; 2015 IF: 3.827 |
Call Number |
c:irua:122169 |
Serial |
2267 |
Permanent link to this record |
|
|
|
Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
Permanent link to this record |
|
|
|
Author |
Pelloquin, D.; Hadermann, J.; Giot, M.; Caignaert, V.; Michel, C.; Hervieu, M.; Raveau, B. |
Title |
Novel, oxygen-deficient n=3 RP-member Sr3NdFe3O9-\delta and its topotactic derivatives |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
16 |
Issue |
|
Pages |
1715-1724 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000221345000019 |
Publication Date |
2004-04-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
Call Number |
UA @ lucian @ c:irua:47318 |
Serial |
2381 |
Permanent link to this record |
|
|
|
Author |
Van Gaens, W.; Bruggeman, P.J.; Bogaerts, A. |
Title |
Numerical analysis of the NO and O generation mechanism in a needle-type plasma jet |
Type |
A1 Journal article |
Year |
2014 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
Volume |
16 |
Issue |
|
Pages |
063054 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper we study two cold atmospheric pressure plasma jets, operating in Ar + 2% air, with a different electrode geometry but with the same power dissipated in the plasma. The density profiles of the biomedically active NO and O species throughout the plasma jet, previously obtained by laser diagnostics, are calculated by means of a zero-dimensional semi-empirical reaction kinetics model. A good agreement between the calculated and measured data is demonstrated. Furthermore, the most probable spatial power distribution in an RF driven plasma jet is obtained for the first time by comparing measured and calculated species density profiles. This was possible due to the strong effect of the power distribution on the NO and O density profiles. In addition the dominant reaction pathways for both the NO and the O species are identified. The model allows us to obtain key information on the reactive species production inside the jet, which is difficult to access by laser diagnostics in a coaxial geometry. Finally, we demonstrate that water impurities in the order of 100 ppm in the gas feed can have a significant effect on the spatial distribution of the NO and O density. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000339081400006 |
Publication Date |
2014-06-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.786 |
Times cited |
34 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.786; 2014 IF: 3.558 |
Call Number |
UA @ lucian @ c:irua:117946 |
Serial |
2392 |
Permanent link to this record |
|
|
|
Author |
Jiang, W.; Zhang, Y.; Bogaerts, A. |
Title |
Numerical characterization of local electrical breakdown in sub-micrometer metallized film capacitors |
Type |
A1 Journal article |
Year |
2014 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
Volume |
16 |
Issue |
|
Pages |
113036 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In metallized film capacitors, there exists an air gap of about 0.2 μm between the films, with a pressure ranging generally from 130 atm. Because of the created potential difference between the two films, a microdischarge is formed in this gap. In this paper, we use an implicit particle-in-cell Monte Carlo collision simulation method to study the discharge properties in this direct-current microdischarge with 0.2 μm gap in a range of different voltages and pressures. The discharge process is significantly different from a conventional high pressure discharge. Indeed, the high electric field due to the small gap sustains the discharge by field emission. At low applied voltage (~15 V), only the electrons are generated by field emission, while both electrons and ions are generated as a stable glow discharge at medium applied voltage (~50 V). At still higher applied voltage (~100 V), the number of electrons and ions rapidly multiplies, the electric field reverses, and the discharge changes from a glow to an arc regime. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000346763400006 |
Publication Date |
2014-11-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.786 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.786; 2014 IF: 3.558 |
Call Number |
UA @ lucian @ c:irua:120455 |
Serial |
2393 |
Permanent link to this record |
|
|
|
Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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 |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
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Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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Author |
Du, G.; Van Tendeloo, G. |
Title |
Preparation and structure analysis of Gd(OH)3 nanorods |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
Volume |
16 |
Issue |
4 |
Pages |
595-597 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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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 |
000228949300052 |
Publication Date |
2005-03-02 |
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;1361-6528; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.44 |
Times cited |
28 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 3.44; 2005 IF: 2.993 |
Call Number |
UA @ lucian @ c:irua:59057 |
Serial |
2700 |
Permanent link to this record |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000334602900052 |
Publication Date |
2014-03-21 |
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 |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
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Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
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Author |
Rossell, M.D.; Abakumov, A.M.; Van Tendeloo, G.; Pardo, J.A.; Santiso, J. |
Title |
Structure and microstructure of epitaxial Sr4Fe6O13-\delta films on SrTiO3 |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemistry and materials |
Abbreviated Journal |
Chem Mater |
Volume |
16 |
Issue |
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Pages |
2578-2584 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The crystal structure and the microstructure of epitaxial Sr4Fe6O13+/-delta thin films grown on a single-crystal SrTiO3 substrate by PLD have been investigated. A combination of electron diffraction and high-resolution microscopy allows us to refine the structure and to identify an incommensurate modulation in the Sr4Fe6O13+/-delta films. The incommensurate structure (q = alphaa(m)* approximate to 0.39alpha(m)*, superspace group Xmmm(alpha00)0s0) can be interpreted as an oxygen-deficient modification in the Fe2O2.5 double layers. Moreover, it is shown that the experimentally determined a component of the modulation can be used consistently to estimate the local oxygen content in the Sr4Fe6O13+/-delta films. The compound composition can therefore be described as Sr4Fe6O12+2alpha and the value alpha = 0.39 corresponds to a Sr4Fe6O12.78 composition. The misfit stress along the Sr4Fe6O13+/-delta/SrTiO3 interface is accommodated via both elastic deformation and inelastic mechanisms (misfit dislocations and 90degrees rotation twins). The present results also suggest the existence of SrFeO3 perovskite in the Sr4Fe6O13+/-delta films. |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000222252300011 |
Publication Date |
2004-06-22 |
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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2004 IF: 4.103 |
Call Number |
UA @ lucian @ c:irua:54770 |
Serial |
3286 |
Permanent link to this record |