Edinburgh Research Explorer

Structural phase transitions in calcium: A first principle calculation

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Related Edinburgh Organisations

Original languageEnglish
Title of host publicationSOLID STATE PHYSICS, VOL 41, 1998
EditorsR Mukhopadhyay, AM Shaikh, BK Godwal
Place of PublicationHYDERABAD
PublisherUNIVERSITIES PRESS INDIA LTD
Pages147-148
Number of pages2
ISBN (Print)81-7371-198-4
Publication statusPublished - 1999
Event41st DAE Solid State Physics Symposium - KURUKSHETRA, India
Duration: 27 Dec 199831 Dec 1998

Conference

Conference41st DAE Solid State Physics Symposium
CountryIndia
Period27/12/9831/12/98

Abstract

In this paper we report the results of ab-initio pseudopotential calculations of the pressure induced phase transformations in calcium. Besides the interest whether first principle calculations can reproduce accurately the experimental results for the phase transition for the Ca, we also investigate the cause of this phase transition from fcc-bce and bcc-se by looking at their charge density and band structure. In this paper we have evaluated the lattice parameter, cohesive energy and bulk modulus and compared these with experimental results. It is found that there is a sharp change in the interatomic distances between the phases. Charge density maps give an intuitive picture of what is happening at the bcc-se phase transition and it is suggestive of Ca in the sc phase as having a structure of CsCl type ionic material of the type Ca-2+e(2)-.

Event

41st DAE Solid State Physics Symposium

27/12/9831/12/98

India

Event: Conference

ID: 16871587