Actions for Origin of Transitions between Metallic and Insulating States in Simple Metals [electronic resource].

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Origin of Transitions between Metallic and Insulating States in Simple Metals [electronic resource].

Published
Washington, D.C. : United States. National Nuclear Security Administration, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 156,403 : digital, PDF file
Additional Creators
United States. National Nuclear Security Administration and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Unifying principles that underlie recently discovered transitions between metallic and insulating states in elemental solids under pressure are developed. Using group theory arguments and first principles calculations, we show that the electronic properties of the phases involved in these transitions are controlled by symmetry principles not previously recognized. The valence bands in these systems are described by simple and composite band representations constructed from localized Wannier functions centered on points unoccupied by atoms, and which are not necessarily all symmetrical. The character of the Wannier functions is closely related to the degree of s-p(-d) hybridization and reflects multi-center chemical bonding in these insulating states. The conditions under which an insulating state is allowed for structures having an integer number of atoms per primitive unit cell as well as re-entrant (i.e., metal-insulator-metal) transition sequences are detailed, resulting in predictions of novel behavior such as phases having three-dimensional Dirac-like points. The general principles developed are tested and applied to the alkali and alkaline earth metals, including elements where high-pressure insulating phases have been identified or reported (e.g., Li, Na, and Ca).
Report Numbers
E 1.99:1338329
Subject(s)
Note
Published through SciTech Connect.
04/17/2015.
Physical Review Letters 114 15 ISSN 0031-9007; PRLTAO AM
Ivan I. Naumov; Russell J. Hemley.
Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab.
Funding Information
NA0002006
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