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Records |
Links |
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Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
201 |
Issue |
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Pages |
54-58 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1993KF37900010 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
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Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
232 |
Issue |
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Pages |
289-294 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1995QC33700018 |
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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
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Permanent link to this record |
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Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
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Title |
The study of carbon nanotubes produced by catalytic method |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
223 |
Issue |
|
Pages |
329-335 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NT08000011 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:10002 |
Serial |
3326 |
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Permanent link to this record |
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Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
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Title |
The study of carbon nanotubules produced by catalytic method |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
223 |
Issue |
4 |
Pages |
329-335 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NT08000011 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 47/145 Q2 # |
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Call Number |
UA @ lucian @ c:irua:99869 |
Serial |
3595 |
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Permanent link to this record |
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Author |
Thomé, T.; Colaux, J.L.; Colomer, J.-F.; Bertoni, G.; Terwagne, G. |
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Title |
Formation of carbon nitride nanospheres by ion implantation |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
103 |
Issue |
2-3 |
Pages |
290-294 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Carbon nitride nanospheres have been synthesized into copper by simultaneous high fluence (10(18) at. cm(-2)) implantations of C-12 and N-15 ions. The composition of the implanted region has been measured using C-12(d,p(0))C-13 and N-15(d,alpha(0))C-13 nuclear reactions induced by a 1.05 MeV deuteron beam. The C-12 and N-15 depth profiles are very close and the retained doses into copper are relatively high, which indicates that carbon and nitrogen diffusion processes are likely limited during implantation. High resolution transmission electron microscopy (HRTEM) observations and electron diffraction (ED) analyses have been carried out to determine the structure of the nanospheres formed during implantation. Some consist in small hollow amorphous nanocapsules with sizes ranging from 30 to 100 nm. Large gas bubbles with diameters up to 300 mn have also been observed in the copper matrix. Electron energy-loss spectroscopy (EELS) measurements performed on the small nanocapsules indicate that their shells are composed of carbon and nitrogen. (c) 2007 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000247715300016 |
Publication Date |
2007-02-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0254-0584; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.084; 2007 IF: 1.871 |
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Call Number |
UA @ lucian @ c:irua:102670 |
Serial |
1258 |
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Permanent link to this record |
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Author |
Navío, C.; Vallejos, S.; Stoycheva, T.; Llobet, E.; Correig, X.; Snyders, R.; Blackman, C.; Umek, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; |
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Title |
Gold clusters on WO3 nanoneedles grown via AACVD : XPS and TEM studies |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
134 |
Issue |
2/3 |
Pages |
809-813 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We have prepared tungsten oxide films decorated with gold particles on Si substrates by aerosol assisted chemical vapor deposition (AACVD) and characterized them using scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). SEM shows that the films are composed of needle-like structures and TEM shows that both the needles and the gold particles are crystalline. XPS indicates the presence of oxygen vacancies, i.e. the films are WO3−x, and hence the deposited material is composed of semiconducting nanostructures and that the interaction between the gold particles and the WO3 needles surface is weak. The synthesis of semiconducting tungsten oxide nanostructures decorated with metal particles represents an important step towards the development of sensing devices with optimal properties. |
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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 |
Lausanne |
Editor |
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Language |
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Wos |
000305918200038 |
Publication Date |
2012-04-30 |
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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 |
0254-0584; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
52 |
Open Access |
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Notes |
Iap |
Approved |
Most recent IF: 2.084; 2012 IF: 2.072 |
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Call Number |
UA @ lucian @ c:irua:97705 |
Serial |
1356 |
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Permanent link to this record |
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Author |
Lorenz, H.; Zhao, Q.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Klötzer, B.; Rameshan, C.; Penner, S. |
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Title |
Preparation and structural characterization of SnO2 and GeO2 methanol steam reforming thin film model catalysts by (HR)TEM |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
122 |
Issue |
2/3 |
Pages |
623-629 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Structure, morphology and composition of different tin oxide and germanium oxide thin film catalysts for the methanol steam reforming (MSR) reaction have been studied by a combination of (high-resolution) transmission electron microscopy, selected area electron diffraction, dark-field imaging and electron energy-loss spectroscopy. Deposition of the thin films on NaCl(0 0 1) cleavage faces has been carried out by thermal evaporation of the respective SnO2 and GeO2 powders in varying oxygen partial pressures and at different substrate temperatures. Preparation of tin oxide films in high oxygen pressures (10−1 Pa) exclusively resulted in SnO phases, at and above 473 K substrate temperature epitaxial growth of SnO on NaCl(0 0 1) leads to well-ordered films. For lower oxygen partial pressures (10−3 to 10−2 Pa), mixtures of SnO and β-Sn are obtained. Well-ordered SnO2 films, as verified by electron diffraction patterns and energy-loss spectra, are only obtained after post-oxidation of SnO films at temperatures T ≥ 673 K in 105 Pa O2. Preparation of GeOx films inevitably results in amorphous films with a composition close to GeO2, which cannot be crystallized by annealing treatments in oxygen or hydrogen at temperatures comparable to SnO/SnO2. Similarities and differences to neighbouring oxides relevant for selective MSR in the third group of the periodic system (In2O3 and Ga2O3) are also discussed with the aim of cross-correlation in formation of nanomaterials, and ultimately, also catalytic properties. |
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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 |
Lausanne |
Editor |
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Language |
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Wos |
000278637900054 |
Publication Date |
2010-04-18 |
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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 |
0254-0584; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
15 |
Open Access |
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Notes |
Esteem 026019 |
Approved |
Most recent IF: 2.084; 2010 IF: 2.356 |
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Call Number |
UA @ lucian @ c:irua:83099 |
Serial |
2699 |
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Permanent link to this record |
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Author |
Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. |
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Title |
Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
186 |
Issue |
186 |
Pages |
353-364 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000390621200044 |
Publication Date |
2016-11-04 |
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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 |
0254-0584 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
17 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.084 |
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Call Number |
UA @ lucian @ c:irua:140333 |
Serial |
4465 |
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Permanent link to this record |
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Author |
De Dobbelaere, C.; Lourdes Calzada, M.; Bretos, I.; Jimenez, R.; Ricote, J.; Hadermann, J.; Hardy, A.; Van Bael, M.K. |
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Title |
Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
174 |
Issue |
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Pages |
28-40 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The nature of the low-temperature photochemical assisted formation process of ferroelectric lead titanate (PbTiO3) films is studied in the present work. Films are obtained by the deposition of an aqueous solution containing citric acid based (citrato) metal ion complexes with intrinsic UV activity. This UV activity is crucial for the aqueous photochemical solution deposition (aqueous PCSD) route being used. UV irradiation enhances the early decomposition of organics and results in improved electrical properties for the crystalline oxide film, even if the film is crystallized at low temperature. GATR-FTIR shows that UV irradiation promotes the decomposition of organic precursor components, resulting in homogeneous films if applied in the right temperature window during film processing. The organic content, morphology and crystallinity of the irradiated films, achieved at different processing atmospheres and temperatures, is studied and eventually correlated to the functional behavior of the obtained films. This is an important issue, as crystalline films obtained at low temperatures often lack ferroelectric responses. In this work, the film prepared in pure oxygen at the very low temperature of 400 degrees C and after an optimized UV treatment presents a significant remanent polarization value of P-r = 8.8 mu C cm(-2). This value is attributed to the better crystallinity, the larger grain size and the reduced porosity obtained thanks to the early film crystallization effectively achieved through the UV treatment in oxygen. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000373865700005 |
Publication Date |
2016-03-16 |
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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 |
0254-0584 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.084 |
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Call Number |
UA @ lucian @ c:irua:144729 |
Serial |
4659 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
94 |
Issue |
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Pages |
3753-3761 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
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Permanent link to this record |
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Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
|
Pages |
6530-6534 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
2.952 |
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
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Permanent link to this record |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
101 |
Issue |
|
Pages |
1435-1443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
96 |
Issue |
10 |
Pages |
7633-7645 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992HU55700047 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
59 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:4195 |
Serial |
1206 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
97 |
Issue |
5 |
Pages |
3530-3536 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JL37200072 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.952 |
Times cited |
22 |
Open Access |
|
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:4197 |
Serial |
1207 |
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Permanent link to this record |
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Author |
Michel, K.H. |
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Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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|
Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
|
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Notes |
|
Approved |
no |
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|
Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
95 |
Issue |
|
Pages |
8374-8389 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991GR66500062 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
12 |
Open Access |
|
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Notes |
|
Approved |
no |
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|
Call Number |
UA @ lucian @ c:irua:716 |
Serial |
2434 |
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Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
|
Pages |
9420-9421 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
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|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
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Permanent link to this record |
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Author |
Lamoen, D.; Persson, B.N.J. |
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Title |
Adsorption of potassium and oxygen on graphite: a theoretical study |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
|
Pages |
3332-3341 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000074379600032 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
91 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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|
Call Number |
UA @ lucian @ c:irua:19420 |
Serial |
64 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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|
Volume |
108 |
Issue |
|
Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000072588400025 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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|
Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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|
Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000175905800044 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
12 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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|
Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
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Permanent link to this record |
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Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
140 |
Issue |
7 |
Pages |
074304-74309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000332039900020 |
Publication Date |
2014-02-20 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
30 |
Open Access |
|
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|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
|
|
Call Number |
UA @ lucian @ c:irua:115857 |
Serial |
1002 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
141 |
Issue |
20 |
Pages |
204104 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000345641400005 |
Publication Date |
2014-11-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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|
Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
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Permanent link to this record |
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Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
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Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000265486300036 |
Publication Date |
2009-04-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
|
|
Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
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Permanent link to this record |
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Author |
Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. |
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Title |
Single chain elasticity and thermoelasticity of polyethylene |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
117 |
Issue |
19 |
Pages |
9028-9036 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000178934700046 |
Publication Date |
2002-10-31 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.965 |
Times cited |
5 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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|
Call Number |
UA @ lucian @ c:irua:103862 |
Serial |
3018 |
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Permanent link to this record |
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Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
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Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
142 |
Issue |
142 |
Pages |
024902 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
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Place of Publication |
New York, N.Y. |
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Wos |
000348129700053 |
Publication Date |
2015-01-10 |
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ISSN |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
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Call Number |
c:irua:123832 |
Serial |
3267 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
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Place of Publication |
New York, N.Y. |
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Wos |
000226918100018 |
Publication Date |
2005-02-02 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
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Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
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Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
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Title |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
126 |
Issue |
6 |
Pages |
064304,1-15 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Language |
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Wos |
000244250200008 |
Publication Date |
2007-02-09 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
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Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
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Permanent link to this record |
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Author |
Leys, F.E.; March, N.H.; Lamoen, D. |
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Title |
Thermodynamic consistency and integral equations for the liquid structure |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
117 |
Issue |
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Pages |
10726 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Place of Publication |
New York, N.Y. |
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Wos |
000179495000031 |
Publication Date |
2002-12-02 |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
2.965 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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Call Number |
UA @ lucian @ c:irua:41406 |
Serial |
3634 |
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Permanent link to this record |
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Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
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Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
121 |
Issue |
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Pages |
321 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
New York, N.Y. |
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Wos |
000222112100035 |
Publication Date |
2004-06-16 |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
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Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
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Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
145 |
Issue |
145 |
Pages |
014101 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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Wos |
000379584700003 |
Publication Date |
2016-07-05 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
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Call Number |
c:irua:134290 |
Serial |
4099 |
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Permanent link to this record |