BULK STRUCTURAL-PROPERTIES OF MO - PLANE-WAVE-BASIS PSEUDOPOTENTIAL STUDY WITH A PARTIAL-CORE-CORRECTION SCHEME
SCIE
SCOPUS
- Title
- BULK STRUCTURAL-PROPERTIES OF MO - PLANE-WAVE-BASIS PSEUDOPOTENTIAL STUDY WITH A PARTIAL-CORE-CORRECTION SCHEME
- Authors
- CHO; JH; KANG; MH
- Date Issued
- 1993-02-01
- Publisher
- AMERICAN PHYSICAL SOC
- Abstract
- The structural properties of body-centered-cubic Mo are studied using a plane-wave basis and norm-conserving pseudopotential scheme with partial-core correction. We find that the equilibrium lattice constants, bulk moduli, and cohesive energies converge very rapidly as the partial-core cutoff radius decreases and thus a relatively large partial-core cutoff radius (and the corresponding smoother partial-core density) can be used in solid-state calculations. In addition, since the numerical description of the structural properties converges with the present plane-wave basis with the kinetic-energy cutoff up to E(pw) = 50 Ry, our results are useful for isolating the convergence problem in the previous studies employing nonorthogonal bases.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/11974
- DOI
- 10.1103/PhysRevB.47.2979
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 47, no. 6, page. 2979 - 2982, 1993-02-01
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