Two good metals make a semiconductor: A potassium-nickel compound under pressure

Adebayo A. Adeleke; Elissaios Stavrou; Adebayo O. Adeniyi; Biao Wan; Huiyang Gou; Yansun Yao

doi:10.1103/PhysRevB.102.134120

Two good metals make a semiconductor: A potassium-nickel compound under pressure

Adebayo A. Adeleke, Elissaios Stavrou, Adebayo O. Adeniyi, Biao Wan, Huiyang Gou, Yansun Yao^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

We predict a potassium-nickel intermetallic compound K2Ni at high pressure and identify it as the long-sought structure of the only known K-Ni compound to date [Parker, Science 273, 95 (1996)10.1126/science.273.5271.95]. Although both constituent elements are metallic, K2Ni exhibits a semiconducting ground state with an indirect band gap of 0.65 eV. Electron instability due to the degeneracy at the Fermi level arises from the particular motif of the structure, which in turn induces symmetry-breaking Peierls distortion and a nonmetallic ground state. The results indicate that the chemical properties of elements can change dramatically under extreme conditions and have significant implications for the postulation that potassium is incorporated in Earth's core.

Original language	English
Article number	134120
Journal	Physical Review B
Volume	102
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.102.134120
State	Published - 29 Oct 2020
Externally published	Yes

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title = "Two good metals make a semiconductor: A potassium-nickel compound under pressure",

abstract = "We predict a potassium-nickel intermetallic compound K2Ni at high pressure and identify it as the long-sought structure of the only known K-Ni compound to date [Parker, Science 273, 95 (1996)10.1126/science.273.5271.95]. Although both constituent elements are metallic, K2Ni exhibits a semiconducting ground state with an indirect band gap of 0.65 eV. Electron instability due to the degeneracy at the Fermi level arises from the particular motif of the structure, which in turn induces symmetry-breaking Peierls distortion and a nonmetallic ground state. The results indicate that the chemical properties of elements can change dramatically under extreme conditions and have significant implications for the postulation that potassium is incorporated in Earth's core.",

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AU - Adeleke, Adebayo A.

AU - Stavrou, Elissaios

AU - Adeniyi, Adebayo O.

AU - Wan, Biao

AU - Gou, Huiyang

AU - Yao, Yansun

PY - 2020/10/29

Y1 - 2020/10/29

N2 - We predict a potassium-nickel intermetallic compound K2Ni at high pressure and identify it as the long-sought structure of the only known K-Ni compound to date [Parker, Science 273, 95 (1996)10.1126/science.273.5271.95]. Although both constituent elements are metallic, K2Ni exhibits a semiconducting ground state with an indirect band gap of 0.65 eV. Electron instability due to the degeneracy at the Fermi level arises from the particular motif of the structure, which in turn induces symmetry-breaking Peierls distortion and a nonmetallic ground state. The results indicate that the chemical properties of elements can change dramatically under extreme conditions and have significant implications for the postulation that potassium is incorporated in Earth's core.

AB - We predict a potassium-nickel intermetallic compound K2Ni at high pressure and identify it as the long-sought structure of the only known K-Ni compound to date [Parker, Science 273, 95 (1996)10.1126/science.273.5271.95]. Although both constituent elements are metallic, K2Ni exhibits a semiconducting ground state with an indirect band gap of 0.65 eV. Electron instability due to the degeneracy at the Fermi level arises from the particular motif of the structure, which in turn induces symmetry-breaking Peierls distortion and a nonmetallic ground state. The results indicate that the chemical properties of elements can change dramatically under extreme conditions and have significant implications for the postulation that potassium is incorporated in Earth's core.

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Two good metals make a semiconductor: A potassium-nickel compound under pressure

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