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Thermodynamic consideration and ground-state search of icosahedral boron subselenide B-12(B1-xSex)(2) from a first-principles cluster expansion
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-6059-6833
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 17, article id 174103Article in journal (Refereed) Published
Abstract [en]

The phase stability of icosahedral boron subselenide B-12(B1-xSex)(2), where 0.5 amp;lt;= x amp;lt;= 1, is explored using a first-principles cluster expansion. The results shows that, instead of a continuous solid solution, B-12(B1-xSex)(2) is thermodynamically stable as an individual line compound at the composition of B9.5Se. The ground-state configuration of B9.5Se is represented by a mixture of B-12(Se-Se), B-12(B-Se), and B-12(Se-B) with a ratio of 1: 1: 1, where they form a periodic ABCABC... stacking sequence of B-12(Se-Se), B-12(B-Se), and B-12(Se-B) layers along the c axis of the hexagonal conventional unit cell. The structural and electronic properties of the ground-state B9.5Se are also derived and discussed. By comparing the derived ground-state properties of B9.5Se to the existing experimental data of boron subselenide B similar to 13Se, I proposed that the as-synthesized boron subselenide B similar to 13Se, as reported in the literature, has the actual composition of B9.5Se.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 17, article id 174103
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URN: urn:nbn:se:liu:diva-148388DOI: 10.1103/PhysRevB.97.174103ISI: 000432960900001OAI: oai:DiVA.org:liu-148388DiVA, id: diva2:1218607
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders programme (the sixth generation)

Available from: 2018-06-14 Created: 2018-06-14 Last updated: 2018-08-29

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