Electronic structure and bonding in antimony and its high pressure phases
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| 024 | 7 | 0 | |a 10.1524/zkri.219.6.370.34640 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zkri.219.6.370.34640 | ||
| 245 | 0 | 0 | |a Electronic structure and bonding in antimony and its high pressure phases |h [Elektronische Daten] |c [Alim Ormeci, Helge Rosner] |
| 520 | 3 | |a The effects of pressure on the electronic structure and on the bonding properties of Sb are studied by first-principles electronic structure methods. A commensurate approximate structure is used in the calculations for the modulated incommensurate Sb-II phase. It is found that the overlap of s and p bands increases with increasing pressure resulting in pressure-induced metallization of Sb. Analyses based on the electron localization function show that there is no chemical bond between the chain atoms of a previously suggested Sb-II structure. The high total energy of this structure with respect to other structures considered is a result of the absence of this binding. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Crystallography |2 nationallicence | |
| 690 | 7 | |a Inorganic chemistry |2 nationallicence | |
| 690 | 7 | |a Organic chemistry |2 nationallicence | |
| 700 | 1 | |a Ormeci |D Alim |4 aut | |
| 700 | 1 | |a Rosner |D Helge |4 aut | |
| 773 | 0 | |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/6(2004-06-01), 370-375 |x 2194-4946 |q 219:6<370 |1 2004 |2 219 |o zkri | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zkri.219.6.370.34640 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zkri.219.6.370.34640 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ormeci |D Alim |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rosner |D Helge |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Kristallographie - Crystalline Materials |d De Gruyter Oldenbourg |g 219/6(2004-06-01), 370-375 |x 2194-4946 |q 219:6<370 |1 2004 |2 219 |o zkri | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||