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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lee, G | - |
| dc.contributor.author | Lee, JY | - |
| dc.contributor.author | Kim, JS | - |
| dc.date.accessioned | 2016-04-01T01:49:56Z | - |
| dc.date.available | 2016-04-01T01:49:56Z | - |
| dc.date.created | 2009-02-28 | - |
| dc.date.issued | 2006-09 | - |
| dc.identifier.issn | 0038-1098 | - |
| dc.identifier.other | 2006-OAK-0000006252 | - |
| dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/23801 | - |
| 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.description.statementofresponsibility | X | - |
| dc.language | English | - |
| dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
| dc.relation.isPartOf | SOLID STATE COMMUNICATIONS | - |
| dc.subject | NaBH4 | - |
| dc.subject | electronic structure | - |
| dc.subject | phase diagram | - |
| dc.subject | CONJUGATE-GRADIENT ALGORITHM | - |
| dc.subject | TOTAL-ENERGY CALCULATIONS | - |
| dc.subject | ALKALI BOROHYDRIDES | - |
| dc.subject | ELECTRON-GAS | - |
| dc.subject | TRANSITIONS | - |
| dc.subject | PRESSURE | - |
| dc.subject | SOLIDS | - |
| dc.subject | LIBH4 | - |
| dc.subject | NABD4 | - |
| dc.subject | RB | - |
| dc.title | Ab initio P-T phase diagram of NaBH4 | - |
| dc.type | Article | - |
| dc.contributor.college | 물리학과 | - |
| dc.identifier.doi | 10.1016/J.SSC.2006.0 | - |
| dc.author.google | Lee, G | - |
| dc.author.google | Lee, JY | - |
| dc.author.google | Kim, JS | - |
| dc.relation.volume | 139 | - |
| dc.relation.issue | 10 | - |
| dc.relation.startpage | 516 | - |
| dc.relation.lastpage | 521 | - |
| dc.contributor.id | 10051176 | - |
| dc.relation.journal | SOLID STATE COMMUNICATIONS | - |
| dc.relation.index | SCI급, SCOPUS 등재논문 | - |
| dc.relation.sci | SCI | - |
| dc.collections.name | Journal Papers | - |
| dc.type.rims | ART | - |
| dc.identifier.bibliographicCitation | SOLID STATE COMMUNICATIONS, v.139, no.10, pp.516 - 521 | - |
| dc.identifier.wosid | 000240864900006 | - |
| dc.date.tcdate | 2019-01-01 | - |
| dc.citation.endPage | 521 | - |
| dc.citation.number | 10 | - |
| dc.citation.startPage | 516 | - |
| dc.citation.title | SOLID STATE COMMUNICATIONS | - |
| dc.citation.volume | 139 | - |
| dc.contributor.affiliatedAuthor | Kim, JS | - |
| dc.description.journalClass | 1 | - |
| dc.description.journalClass | 1 | - |
| dc.description.wostc | 19 | - |
| dc.type.docType | Article | - |
| dc.subject.keywordPlus | ALKALI | - |
| dc.subject.keywordPlus | TRANSITIONS | - |
| dc.subject.keywordPlus | PRESSURE | - |
| dc.subject.keywordPlus | RB | - |
| dc.subject.keywordPlus | NA | - |
| dc.subject.keywordAuthor | NaBH4 | - |
| dc.subject.keywordAuthor | electronic structure | - |
| dc.subject.keywordAuthor | phase diagram | - |
| dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
| dc.description.journalRegisteredClass | scie | - |
| dc.description.journalRegisteredClass | scopus | - |
| dc.relation.journalResearchArea | Physics | - |
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