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- Lee, Geunsik
- Computational Research on Electronic Structure and Transport in Condensed Materials
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| DC Field | Value | Language |
|---|---|---|
| dc.citation.endPage | 521 | - |
| dc.citation.number | 10 | - |
| dc.citation.startPage | 516 | - |
| dc.citation.title | SOLID STATE COMMUNICATIONS | - |
| dc.citation.volume | 139 | - |
| dc.contributor.author | Lee, Geunsik | - |
| dc.contributor.author | Lee, Jin-Yang | - |
| dc.contributor.author | Kim, Jai Sam | - |
| dc.date.accessioned | 2023-12-22T09:42:35Z | - |
| dc.date.available | 2023-12-22T09:42:35Z | - |
| dc.date.created | 2015-08-03 | - |
| dc.date.issued | 2006-09 | - |
| dc.description.abstract | We have studied structural stability of cubic (Fm (3) over barm) and tetragonal (P (4) over bar2(1)c) phases of NaBH4 in the P-T plane. Electronic density of states and dielectric constants (epsilon(infinity)), and phonon dispersion curves are also obtained. Well known disordering of [BH4](-) tetrahedra in the cubic phase is approximated by 2:2 ordering along [110]. The resulting transition temperature (T-c) at 0 is 133 K, which is similar to the experimental value (T-c = 190 K). The P-T phase diagram is compared with the recently reported experiment for low pressure range, where our result agrees with the experiment qualitatively. (c) 2006 Elsevier Ltd. All rights reserved | - |
| dc.identifier.bibliographicCitation | SOLID STATE COMMUNICATIONS, v.139, no.10, pp.516 - 521 | - |
| dc.identifier.doi | 10.1016/j.ssc.2006.07.019 | - |
| dc.identifier.issn | 0038-1098 | - |
| dc.identifier.scopusid | 2-s2.0-33747227348 | - |
| dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/13292 | - |
| dc.identifier.url | http://www.sciencedirect.com/science/article/pii/S0038109806006193 | - |
| dc.identifier.wosid | 000240864900006 | - |
| dc.language | 영어 | - |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
| dc.title.alternative | Ab initio P-T phase diagram of NaBH4 | - |
| dc.title | Ab initio P-T phase diagram of NaBH4 | - |
| dc.type | Article | - |
| dc.description.journalRegisteredClass | scopus | - |
| dc.subject.keywordAuthor | NaBH4 | - |
| dc.subject.keywordAuthor | electronic structure | - |
| dc.subject.keywordAuthor | phase diagram | - |
| dc.subject.keywordPlus | CONJUGATE-GRADIENT ALGORITHM | - |
| dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
| dc.subject.keywordPlus | ALKALI BOROHYDRIDES | - |
| dc.subject.keywordPlus | ELECTRON-GAS | - |
| dc.subject.keywordPlus | TRANSITIONS | - |
| dc.subject.keywordPlus | PRESSURE | - |
| dc.subject.keywordPlus | SOLIDS | - |
| dc.subject.keywordPlus | LIBH4 | - |
| dc.subject.keywordPlus | NABD4 | - |
| dc.subject.keywordPlus | RB | - |
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