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Records |
Links |
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Author |
Shanenko, A.A.; Croitoru, M.D.; Peeters, F.M. |
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Title |
Oscillations of the superconducting temperature induced by quantum well states in thin metallic films: numerical solution of the Bogoliubov-de Gennes equations |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
75 |
Issue |
1 |
Pages |
014519,1-9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000243894600126 |
Publication Date |
2007-01-17 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
85 |
Open Access |
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Notes |
Fwo-Vi; Bof-Top; Iap |
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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Call Number |
UA @ lucian @ c:irua:63749 |
Serial |
2535 |
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Permanent link to this record |
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Author |
Croitoru, M.D.; Shanenko, A.A.; Peeters, F.M. |
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Title |
Dependence of superconducting properties on the size and shape of a nanoscale superconductor: from nanowire to film |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
76 |
Issue |
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Pages |
024511,1-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000248496200104 |
Publication Date |
2007-07-18 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
54 |
Open Access |
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Notes |
Fwo-Vi; Iap; Bof-Top |
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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Call Number |
UA @ lucian @ c:irua:69655 |
Serial |
643 |
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Permanent link to this record |
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Author |
Van Aert, S.; de Backer, A.; Martinez, G.T.; Goris, B.; Bals, S.; Van Tendeloo, G.; Rosenauer, A. |
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Title |
Procedure to count atoms with trustworthy single-atom sensitivity |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
6 |
Pages |
064107-6 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We report a method to reliably count the number of atoms from high-angle annular dark field scanning transmission electron microscopy images. A model-based analysis of the experimental images is used to measure scattering cross sections at the atomic level. The high sensitivity of these measurements in combination with a thorough statistical analysis enables us to count atoms with single-atom sensitivity. The validity of the results is confirmed by means of detailed image simulations. We will show that the method can be applied to nanocrystals of arbitrary shape, size, and atom type without the need for a priori knowledge about the atomic structure. |
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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 |
000315144700006 |
Publication Date |
2013-02-20 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
106 |
Open Access |
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Notes |
FWO; 262348 ESMI; 312483 ESTEEM2;246791 COUNTATOMS; Hercules 3; esteem2_jra2 |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:105674 |
Serial |
2718 |
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Permanent link to this record |
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Author |
Juchtmans, R.; Béché, A.; Abakumov, A.; Batuk, M.; Verbeeck, J. |
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Title |
Using electron vortex beams to determine chirality of crystals in transmission electron microscopy |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
094112 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We investigate electron vortex beams elastically scattered on chiral crystals. After deriving a general expression for the scattering amplitude of a vortex electron, we study its diffraction on point scatterers arranged on a helix. We derive a relation between the handedness of the helix and the topological charge of the electron vortex on one hand and the symmetry of the higher-order Laue zones in the diffraction pattern on the other for kinematically and dynamically scattered electrons. We then extend this to atoms arranged on a helix as found in crystals which belong to chiral space groups and propose a method to determine the handedness of such crystals by looking at the symmetry of the diffraction pattern. In contrast to alternative methods, our technique does not require multiple scattering, which makes it possible to also investigate extremely thin samples in which multiple scattering is suppressed. In order to verify the model, elastic scattering simulations are performed, and an experimental demonstration on Mn2Sb2O7 is given in which we find the sample to belong to the right-handed variant of its enantiomorphic pair. This demonstrates the usefulness of electron vortex beams to reveal the chirality of crystals in a transmission electron microscope and provides the required theoretical basis for further developments in this field. |
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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 |
000352017000002 |
Publication Date |
2015-03-27 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
54 |
Open Access |
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Notes |
Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra1; esteem2jra2 ECASJO_; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:125512 c:irua:125512 |
Serial |
3825 |
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Permanent link to this record |
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Author |
Ding, J.F.; Lebedev, O.I.; Turner, S.; Tian, Y.F.; Hu, W.J.; Seo, J.W.; Panagopoulos, C.; Prellier, W.; Van Tendeloo, G.; Wu, T. |
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Title |
Interfacial spin glass state and exchange bias in manganite bilayers with competing magnetic orders |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
5 |
Pages |
054428-7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The magnetic properties of manganite bilayers composed of G-type antiferromagnetic (AFM) SrMnO3 and double-exchange ferromagnetic (FM) La0.7Sr0.3MnO3 are studied. A spin-glass state is observed as a result of competing magnetic orders and spin frustration at the La0.7Sr0.3MnO3/SrMnO3 interface. The dependence of the irreversible temperature on the cooling magnetic field follows the Almeida-Thouless line. Although an ideal G-type AFM SrMnO3 is featured with a compensated spin configuration, the bilayers exhibit exchange bias below the spin glass freezing temperature, which is much lower than the Néel temperature of SMO, indicating that the exchange bias is strongly correlated with the spin glass state. The results indicate that the spin frustration that originates from the competition between the AFM super-exchange and the FM double-exchange interactions can induce a strong magnetic anisotropy at the La0.7Sr0.3MnO3/SrMnO3 interface. |
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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 |
000315271200002 |
Publication Date |
2013-02-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
98 |
Open Access |
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Notes |
FWO; COUNTATOMS; Hercules |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107349 |
Serial |
1696 |
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Permanent link to this record |
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Author |
Boullay, P.; David, A.; Sheets, W.C.; Lüders, U.; Prellier, W.; Tan, H.; Verbeeck, J.; Van Tendeloo, G.; Gatel, C.; Vincze, G.; Radi, Z. |
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Title |
Microstructure and interface studies of LaVO3/SrVO3 superlattices |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
83 |
Issue |
12 |
Pages |
125403-125403,6 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure and interface characteristics of (LaVO3)6m(SrVO3)m superlattices deposited on a (100)-SrTiO3 substrate were studied using transmission electron microscopy (TEM). Cross-section TEM studies revealed that both LaVO3 (LVO) and SrVO3 (SVO) layers are good single-crystal quality and epitaxially grown with respect to the substrate. It is evidenced that LVO layers are made of two orientational variants of a distorted perovskite compatible with bulk LaVO3, while SVO layers suffers from a tetragonal distortion due to the substrate-induced stain. Electron energy loss spectroscopy investigations indicate changes in the fine structure of the V L23 edge, related to a valence change between the LaVO3 and the SrVO3 layers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000288160300006 |
Publication Date |
2011-03-09 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
26 |
Open Access |
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Notes |
Fwo; Esteem 026019 |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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Call Number |
UA @ lucian @ c:irua:88648UA @ admin @ c:irua:88648 |
Serial |
2054 |
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Permanent link to this record |
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Author |
Jorissen, K.; Rehr, J.J.; Verbeeck, J. |
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Title |
Multiple scattering calculations of relativistic electron energy loss spectra |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
15 |
Pages |
155108,1-155108,6 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A generalization of the real-space Greens-function approach is presented for ab initio calculations of relativistic electron energy loss spectra (EELS) which are particularly important in anisotropic materials. The approach incorporates relativistic effects in terms of the transition tensor within the dipole-selection rule. In particular, the method accounts for relativistic corrections to the magic angle in orientation resolved EELS experiments. The approach is validated by a study of the graphite C K edge, for which we present an accurate magic angle measurement consistent with the predicted value. |
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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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Language |
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Wos |
000277210500038 |
Publication Date |
2010-04-13 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
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Notes |
Fwo; Esteem 026019 |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:82805UA @ admin @ c:irua:82805 |
Serial |
2230 |
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Permanent link to this record |
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Author |
Dobrynin, A.N.; Ievlev, D.N.; Hendrich, C.; Temst, K.; Lievens, P.; Hörmann, U.; Verbeeck, J.; Van Tendeloo, G.; Vantomme, A. |
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Title |
Influence of finite size effects on exchange anisotropy in oxidized Co nanocluster assembled films |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
73 |
Issue |
24 |
Pages |
245416,1-8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We compare the magnetic properties of Co cluster assembled films with different degrees of oxidation. Clusters with grain size (2.3 +/- 0.7) nm are produced in a laser vaporization cluster source and soft-landed in ultrahigh vacuum conditions, forming highly porous nanogranular films. After exposure to air for different periods of time, the Co clusters oxidize and the sample may be considered as a thin antiferromagnetic Co oxide matrix containing ferromagnetic Co clusters. Magnetization measurements were performed in a temperature range from 300 down to 5 K, at applied magnetic fields up to 30 kOe. The exchange bias value at 5 K for the strongly oxidized sample is 4.8 kOe against the value of 0.75 kOe for the less oxidized sample. The mean values of the thicknesses of the Co oxide layers are estimated to be 0.6 and 0.3 nm for the more and less oxidized sample, respectively. We propose a method of measuring the exchange bias inducing temperature, i.e., the temperature at which exchange anisotropy is established. We determined the mean inducing temperatures for both samples, which are 55 and 25 K, respectively, for the more and less oxidized samples. Both temperatures are well below the bulk CoO Neel temperature of 292 K. A low value of the inducing temperature of the Co oxide layer is a consequence of its subnanometer thickness, while a large exchange bias value is a consequence of different dimensionality of Co clusters and Co oxide matrix. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000238696900114 |
Publication Date |
2006-06-16 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
Fwo; Gao; Iap; Hprn-Ct |
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
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Call Number |
UA @ lucian @ c:irua:59709UA @ admin @ c:irua:59709 |
Serial |
1622 |
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Permanent link to this record |
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Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
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Title |
Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
5 |
Pages |
054106-54109 |
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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 account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000332420900001 |
Publication Date |
2014-03-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
Fwo; Hercules |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:114910 |
Serial |
1487 |
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Permanent link to this record |
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Author |
Turner, S.; Lebedev, O.I.; Verbeeck, J.; Gehrke, K.; Moshnyaga, V.; Van Tendeloo, G. |
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Title |
Structural phase transition and spontaneous interface reconstruction in La2/3Ca1/3MnO3/BaTiO3 superlattices |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
3 |
Pages |
035418-8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
(La2/3Ca1/3MnO3)n/(BaTiO3)m (LCMOn/BTOm) superlattices on MgO and SrTiO3 substrates with different layer thicknesses (n = 10, 38, 40 and m = 5, 18, 20) have been grown by metal organic aerosol deposition (MAD) and have been fully characterized down to the atomic scale to study the interface characteristics. Scanning transmission electron microscopy combined with spatially resolved electron energy-loss spectroscopy provides clear evidence for the existence of atomically sharp interfaces in MAD grown films, which exhibit epitaxial growth conditions, a uniform normal strain, and a fully oxidized state. Below a critical layer thickness the LCMO structure is found to change from the bulk Pnma symmetry to a pseudocubic R3̅ c symmetry. An atomically flat interface reconstruction consisting of a single Ca-rich atomic layer is observed on the compressively strained BTO on LCMO interface, which is thought to partially neutralize the total charge from the alternating polar atomic layers in LCMO as well as relieving strain at the interface. No interface reconstruction is observed at the tensile strained LCMO on BTO interface. |
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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 |
000313940400008 |
Publication Date |
2013-01-23 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
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Notes |
FWO; Hercules; Countatoms |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:106180 |
Serial |
3245 |
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Permanent link to this record |
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Author |
Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. |
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Title |
Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
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Volume |
108 |
Issue |
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Pages |
13905-13912 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000224164000003 |
Publication Date |
2004-09-09 |
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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 |
1520-6106;1520-5207; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.177 |
Times cited |
13 |
Open Access |
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Notes |
Fwo; Iuap P5/01 |
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
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Call Number |
UA @ lucian @ c:irua:49014 |
Serial |
92 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
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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 |
000324920400011 |
Publication Date |
2013-09-24 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
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Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
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Permanent link to this record |
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Author |
Bourgeois, J.; Hervieu, M.; Poienar, M.; Abakumov, A.M.; Elkaïm, E.; Sougrati, M.T.; Porcher, F.; Damay, F.; Rouquette, J.; Van Tendeloo, G.; Maignan, A.; Haines, J.; Martin, C.; |
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Title |
Evidence of oxygen-dependent modulation in LuFe2O4 |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
6 |
Pages |
064102-064120,10 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A polycrystalline sample of LuFe2O4 has been investigated by means of powder synchrotron x-ray and neutron diffraction and transmission electron microscopy (TEM), along with Mössbauer spectroscopy and transport and magnetic properties. A monoclinic distortion is unambiguously evidenced, and the crystal structure is refined in the monoclinic C2/m space group [aM = 5.9563(1) Å, bM = 3.4372(1) Å, cM = 8.6431(1) Å, β = 103.24(1)°]. Along with the previously reported modulations distinctive of the charge-ordering (CO) of the iron species, a new type of incommensurate order is observed, characterized by a vector q⃗1 = α1a⃗M* + γ1c⃗M* (with α1 ≅ 0.55, γ1 ≅ 0.13). In situ heating TEM observations from 300 to 773 K confirm that the satellites associated with q⃗1 vanish completely, only at a temperature significantly higher than the CO temperature. This incommensurate modulation has a displacive character and corresponds primarily to a transverse displacive modulation wave of the Lu cations position, as revealed by the high resolution, high angle annular dark field scanning TEM images and in agreement with synchrotron data refinements. Analyses of vacuum-annealed samples converge toward the hypothesis of a new ordering mechanism, associated with a tiny oxygen deviation from the O4 stoichiometry. |
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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 |
000299896900003 |
Publication Date |
2012-02-06 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
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Notes |
Hercules |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:95042 |
Serial |
1095 |
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Permanent link to this record |
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Author |
Tan, H.; Egoavil, R.; Béché, A.; Martinez, G.T.; Van Aert, S.; Verbeeck, J.; Van Tendeloo, G.; Rotella, H.; Boullay, P.; Pautrat, A.; Prellier, W. |
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Title |
Mapping electronic reconstruction at the metal-insulator interface in LaVO3/SrVO3 heterostructures |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
15 |
Pages |
155123-155126 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A (LaVO3)6/(SrVO3)(3) superlattice is studied with a combination of sub-A resolved scanning transmission electron microscopy and monochromated electron energy-loss spectroscopy. The V oxidation state is mapped with atomic spatial resolution enabling us to investigate electronic reconstruction at the LaVO3/SrVO3 interfaces. Surprisingly, asymmetric charge distribution is found at adjacent chemically symmetric interfaces. The local structure is proposed and simulated with a double channeling calculation which agrees qualitatively with our experiment. We demonstrate that local strain asymmetry is the likely cause of the electronic asymmetry of the interfaces. The electronic reconstruction at the interfaces extends much further than the chemical composition, varying from 0.5 to 1.2 nm. This distance corresponds to the length of charge transfer previously found in the (LaVO3)./(SrVO3). metal/insulating and the (LaAlO3)./(SrTiO3). insulating/insulating interfaces. |
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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 |
000326087100003 |
Publication Date |
2013-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
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Notes |
Hercules; 246791 COUNTATOMS; 278510 VORTEX; 246102 IFOX; 312483 ESTEEM2; FWO; GOA XANES meets ELNES; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112733UA @ admin @ c:irua:112733 |
Serial |
1944 |
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Permanent link to this record |
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Author |
Lebedev, O.I.; Van Tendeloo, G.; Cristiani, G.; Habermeier, H.-U.; Matveev, A.T. |
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Title |
Structure-properties relationship in ferromagnetic superconducting RuSr2GdCu2O8 |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
71 |
Issue |
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Pages |
134523,1-8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000228761800097 |
Publication Date |
2005-04-28 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
16 |
Open Access |
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Notes |
Iap V-1 |
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
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Call Number |
UA @ lucian @ c:irua:54747 |
Serial |
3316 |
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Permanent link to this record |
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Author |
Lebedev, O.I.; Van Tendeloo, G.; Attfield, J.P.; McLaughlin, A.C. |
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Title |
Defect structure of ferromagnetic superconducting RuSr2GdCu2O8 |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
73 |
Issue |
22 |
Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure and defect structure of superconducting ferromagnetic bulk RuSr2GdCu2O8 has been investigated using high-resolution transmission electron microscopy and high-resolution scanning transmission microscopy. Two distinct, but closely related structures, due to ordering of rotated RuO6 octahedra and due to Cu substitution in the Ru-O layer, have been revealed. The structure of Ru1-xSr2GdCu2+xO8-delta can be described as a periodic alteration along the c axis of CuO4 planes and RuO6 octahedra. The unit-cell parameters of this phase are root 2a(p) x root 2a(p) x 2c. The possible influence of this phase and defect structure on the sensitivity of the superconductivity and magnetic properties is discussed. Local defects such as 90 S domain boundaries, (130) antiphase boundaries, and the associated dislocations are analyzed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000238696300115 |
Publication Date |
2006-06-26 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
Iap V-I |
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
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Call Number |
UA @ lucian @ c:irua:59707 |
Serial |
619 |
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Permanent link to this record |
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Author |
Nikolaev, I.V.; d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Balagurov, A.M.; Bobrikov, I.A.; Sheptyakov, D.V.; Pomjakushin, V.Y.; Pokholok, K.V.; Filimonov, D.S.; Van Tendeloo, G.; Antipov, E.V. |
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Title |
Crystal structure, phase transition, and magnetic ordering in perovskitelike Pb2-xBaxFe2O5 solid solutions |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
2 |
Pages |
024426,1-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000258190200085 |
Publication Date |
2008-07-24 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:70580 |
Serial |
576 |
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Permanent link to this record |
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Author |
Lei, C.H.; Van Tendeloo, G.; Amelinckx, S. |
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Title |
The microstructure of ordered Ba(Mg1/3Ta2/3)O3 |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Philosophical magazine: A: physics of condensed matter: defects and mechanical properties |
Abbreviated Journal |
Philos Mag A |
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Volume |
82 |
Issue |
2 |
Pages |
349-367 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000173420400009 |
Publication Date |
2002-07-26 |
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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 |
0141-8610;1460-6992; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
8 |
Open Access |
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Notes |
Iuap 4-10 |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:54753 |
Serial |
2071 |
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Permanent link to this record |
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Author |
Lebedev, O.I.; Van Tendeloo, G.; Amelinckx, S.; Ju, H.L.; Krishnan, K.M. |
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Title |
High-resolution electron microscopy study of strained epitaxial La0.7Sr0.3MnO3 thin films |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Philosophical magazine: A: physics of condensed matter: defects and mechanical properties |
Abbreviated Journal |
Philos Mag A |
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Volume |
80 |
Issue |
3 |
Pages |
673-691 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000085873500011 |
Publication Date |
2007-07-08 |
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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 |
0141-8610;1460-6992; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
52 |
Open Access |
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Notes |
IUAP 4-10; reprint |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:54751 |
Serial |
1456 |
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Permanent link to this record |
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Author |
Stefanovich, S.Y.; Belik, A.A.; Azuma, M.; Takano, M.; Baryshnikova, O.V.; Morozov, V.A.; Lazoryak, B.I.; Lebedev, O.I.; Van Tendeloo, G. |
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Title |
Antiferroelectric phase transition in Sr9In(PO4)7 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
70 |
Issue |
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Pages |
172103,1-4 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000225477000003 |
Publication Date |
2004-11-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
Iuap P5/01 |
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
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Call Number |
UA @ lucian @ c:irua:54744 |
Serial |
135 |
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Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
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Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
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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 |
000303507100009 |
Publication Date |
2012-04-27 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
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Permanent link to this record |
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Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
First-principles study of possible shallow donors in ZnAl2O4 spinel |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
17 |
Pages |
174101-174107 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. |
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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 |
000318653300001 |
Publication Date |
2013-05-08 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
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Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Influence of Al concentration on the optoelectronic properties of Al-doped MgO |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
86 |
Issue |
20 |
Pages |
205129-5 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level. |
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Language |
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Wos |
000311605000003 |
Publication Date |
2012-11-28 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:105137 |
Serial |
1612 |
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Permanent link to this record |
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Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
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Title |
Stability of Sb-Te layered structures : first-principles study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
14 |
Pages |
144114-144114,8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers. |
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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 |
000303115400004 |
Publication Date |
2012-04-23 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:98255 |
Serial |
3129 |
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Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000275496600010 |
Publication Date |
2010-03-13 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
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Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
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Permanent link to this record |
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Author |
Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
86 |
Issue |
16 |
Pages |
165207 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. |
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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 |
000310131300008 |
Publication Date |
2012-10-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
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Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:101780 |
Serial |
202 |
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Permanent link to this record |
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Author |
Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
van der Waals bonding and the quasiparticle band structure of SnO from first principles |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
23 |
Pages |
235210-235217 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000321061000003 |
Publication Date |
2013-07-01 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
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Notes |
IWT; FWO; Hercules |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109596 |
Serial |
3835 |
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Permanent link to this record |
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Author |
Salje, E.K.H.; Zhang, H.; Idrissi, H.; Schryvers, D.; Carpenter, M.A.; Moya, X.; Planes, A. |
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Title |
Mechanical resonance of the austenite/martensite interface and the pinning of the martensitic microstructures by dislocations in Cu74.08Al23.13Be2.79 |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physical review: B: condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
80 |
Issue |
13 |
Pages |
134114,1-1134114,8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A single crystal of Cu74.08Al23.13Be2.79 undergoes a martensitic phase transition at 246 and 232 K under heating and cooling, respectively. The phase fronts between the austenite and martensite regions of the sample are weakly mobile with a power-law resonance under external stress fields. Surprisingly, the martensite phase is elastically much harder than the austenite phase showing that interfaces between various crystallographic variants are strongly pinned and cannot be moved by external stress while the phase boundary between the austenite and martensite regions in the sample remains mobile. This unusual behavior was studied by dynamical mechanical analysis (DMA) and resonant ultrasound spectroscopy. The remnant strain, storage modulus, and internal friction were recorded simultaneously for different applied forces in DMA. With increasing forces, the remnant strain increases monotonously while the internal friction peak height shows a minimum at 300 mN. Transmission electron microscopy shows that the pinning is generated by dislocations which are inherited from the austenite phase. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000271351300033 |
Publication Date |
2009-10-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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Notes |
Multimat |
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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Call Number |
UA @ lucian @ c:irua:78542 |
Serial |
1975 |
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Permanent link to this record |
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Author |
Zhang, H.; Salje, E.K.H.; Schryvers, D.; Bartova, B. |
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Title |
The martensitic phase transition in Ni-Al: experimental observation of excess entropy and heterogeneous spontaneous strain |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
20 |
Issue |
5 |
Pages |
055220,1-7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000252923400023 |
Publication Date |
2008-01-19 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
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Notes |
Multimat (MRTN-CT-2004-505226) |
Approved |
Most recent IF: 2.649; 2008 IF: 1.900 |
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Call Number |
UA @ lucian @ c:irua:67710 |
Serial |
1948 |
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Permanent link to this record |
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Author |
Schattschneider, P.; Verbeeck, J.; Mauchamp, V.; Jaouen, M.; Hamon, A.-L. |
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Title |
Real-space simulations of spin-polarized electronic transitions in iron |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
82 |
Issue |
14 |
Pages |
144418-144418,11 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
After the advent of energy-loss magnetic chiral dichroism (EMCD) in 2006, rapid progress in theoretical understanding and in experimental performance was achieved, recently demonstrating a spatial resolution of better than 2 nm. Similar to the x-ray magnetic circular dichroism technique, EMCD is used to study atom specific magnetic moments. The latest generation of electron microscopes opens the road to the mapping of spin moments on the atomic scale with this method. Here the theoretical background to reach this challenging aim is elaborated. Numerical simulations of the L3 transition in an Fe specimen, based on a combination of the density-matrix approach for inelastic electron scattering with the propagation of the probe electron in the lattice potential indicate the feasibility of single spin mapping in the electron microscope. |
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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 |
000282678900006 |
Publication Date |
2010-10-08 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
P.S. acknowledges the support of the Austrian Science Fund, Project No. I543-N20. |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:85029UA @ admin @ c:irua:85029 |
Serial |
2832 |
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Permanent link to this record |