PSEUDOPOTENTIAL STUDY OF THE STRUCTURAL-PROPERTIES OF BULK LI
SCIE
SCOPUS
- Title
- PSEUDOPOTENTIAL STUDY OF THE STRUCTURAL-PROPERTIES OF BULK LI
- Authors
- CHO; JH; IHM; SH; KANG; MH
- Date Issued
- 1993-06-01
- Publisher
- AMERICAN PHYSICAL SOC
- Abstract
- The phase stability of the hcp, fcc, and bcc structures of Li is studied using the pseudopotential density-functional total-energy calculation scheme. The order of the crystal energy at zero pressure is E(hcp) < E(fcc) < E(bcc). The two closed-packed structures (fcc and hcp) are fairly stable compared to the bcc structure for all volumes considered, i.e., there is no pressure-induced bcc transition from either hcp or fcc. The energy difference between hcp and fcc is very small and a hcp-to-fcc transition occurs at a pressure of about 15 kbar. Unlike a previous pseudopotential calculation, which predicted a fcc-to-bcc transition, but no hcp-to-fcc transition, the present result on the transitions is in good agreement with existing all-electron calculations.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/11971
- DOI
- 10.1103/PhysRevB.47.14020
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 47, no. 21, page. 14020 - 14022, 1993-06-01
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