High pressure Ca-VI phase between 158-180 GPa: Stability, electronic structure and superconductivity

Autor:	Aftabuzzaman, M., Islam, A. K. M. A.
Rok vydání:	2010
Předmět:	Condensed Matter - Superconductivity
Druh dokumentu:	Working Paper
DOI:	10.1088/0953-8984/23/10/105701
Popis:	We have performed ab initio calculations for new high-pressure phase of Ca-VI between 158-180 GPa. The study includes elastic parameters of mono- and poly-crystalline aggregates, electronic band structure, lattice dynamics and superconductivity. The calculations show that the orthorhombic Pnma structure is mechanically and dynamically stable in the pressure range studied. The structure is superconducting in the entire pressure range and the calculated Tc (~25K) is maximum at ~172 GPa, where the transfer of charges from 4s to 3d may be thought to be completed. Comment: 8 pages, 4 figures; PACS number(s): 74.70.Ad, 62.20.de, 71.20.-b, 74.20.Pq, 74.25.Kc, 74.62.Fj; Keywords: Calcium; High pressure; Electronic band structure; Phonon spectrum; Elastic constants; Superconductor
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1009.0599 Zobrazit plný text záznamu View this record from Arxiv