High pressure structural phase transitions in Sr from ab initio calculations
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, Vol. 77, no 17, 174118- p.Article in journal (Refereed) Published
The pressure-induced phase transition in strontium, including the recent experimental observation of high-pressure phase Sr-IV, was investigated theoretically using the projector augmented wave method. We also concentrated on the experimentally observed beta-tin structure as this structure has never been found in any other alkaline-earth metals. The fcc-bcc phase transition was reproduced, but Sr-IV was found to be energetically more stable than the beta-tin structure at all pressures. By considering enthalpy, the sequence of the phase transitions along the pressure range is fcc -> , bcc -> , Sr-IV. With some detailed examination, we concluded that the beta-tin structure is either a metastable state or a coexisting phase, and further experimental investigation is suggested.
Place, publisher, year, edition, pages
2008. Vol. 77, no 17, 174118- p.
IdentifiersURN: urn:nbn:se:uu:diva-110033DOI: 10.1103/PhysRevB.77.174118ISI: 000256763800045OAI: oai:DiVA.org:uu-110033DiVA: diva2:275054