| Records |
| Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
| Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
| Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000292675100062 |
Publication Date |
2011-02-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0010-4655; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
| Call Number |
UA @ lucian @ c:irua:90761 |
Serial  |
51 |
| Permanent link to this record |
| |
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| |
| Author |
Tan, H.; Turner, S.; Yücelen, E.; Verbeeck, J.; Van Tendeloo, G. |
| Title |
2D atomic mapping of oxidation states in transition metal oxides by scanning transmission electron microscopy and electron energy-loss spectroscopy |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
107 |
Issue |
10 |
Pages |
107602 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Using a combination of high-angle annular dark-field scanning transmission electron microscopy and atomically resolved electron energy-loss spectroscopy in an aberration-corrected transmission electron microscope we demonstrate the possibility of 2D atom by atom valence mapping in the mixed valence compound Mn3O4. The Mn L2,3 energy-loss near-edge structures from Mn2+ and Mn3+ cation sites are similar to those of MnO and Mn2O3 references. Comparison with simulations shows that even though a local interpretation is valid here, intermixing of the inelastic signal plays a significant role. This type of experiment should be applicable to challenging topics in materials science, such as the investigation of charge ordering or single atom column oxidation states in, e.g., dislocations. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000294406600018 |
Publication Date |
2011-09-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
115 |
Open Access |
|
| Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 8.462; 2011 IF: 7.370 |
| Call Number |
UA @ lucian @ c:irua:91265 c:irua:91265 c:irua:91265UA @ admin @ c:irua:91265 |
Serial |
5 |
| Permanent link to this record |
