1. Electronic and dynamical properties of cobalt monogermanide CoGe phases under pressure.
- Author
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Basak, Surajit, Kobiałka, Aksel, Sternik, Małgorzata, Łażewski, Jan, Jochym, Paweł T., Oleś, Andrzej M., Piekarz, Przemysław, and Ptok, Andrzej
- Subjects
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BULK modulus , *FERMI surfaces , *WEYL fermions , *EQUATIONS of state , *PHONONS - Abstract
We present the pressure dependence of the electronic and dynamical properties of six different CoGe phases with orthorhombic Cmmm, hexagonal P6/mmm and P 6 ̄ 2m, monoclinic C2/m, cubic P2 1 3, and orthorhombic Pnma symmetries. Using first-principles DFT calculations and the direct force-constants method, we study the dynamical stability of individual phases under external pressure. We show that the orthorhombic (Cmmm) and hexagonal (P6/mmm) structures are unstable over a broad pressure range and most pronounced imaginary phonon soft mode in both cases leads to a stable hexagonal (P 6 ̄ 2m) structure of the lowest ground-state energy of all studied phases at ambient and low (below ∼ 3 GPa) external pressure. Under these conditions, the cubic structure has the highest energy, however, together with monoclinic and orthorhombic phases, it is dynamically stable and all these three structures can potentially coexist as meta-stable phases. Above ∼ 3 GPa , the cubic phase becomes the most energetically favorable. Fitting the Birch–Murnaghan equation of state, we derive bulk modulus for all mentioned phases. The results indicate relatively high resistance of CoGe to compression. Such conclusions are confirmed by band structure calculations. Additionally, we show that electronic bands of the hexagonal (P 6 ̄ 2m) phase reveal characteristic features of the kagome-like structure, while in the cubic phase the electronic bands contain spin-1 and double Weyl fermions. In both cases, the external pressure induces the Lifshitz transition, related to the modification of the Fermi surface topology. [Display omitted] • The P 6 ̄ 2m phase is most energetically favored in the absence of pressure. • All investigated phases possess similar mechanical properties, while the Cmmm and P6/mmm phases are unstable in a dynamic sense. • Above approximately 3 GPa, the P2 1 3 phase has the lowest energies. • External pressure induces the Lifshitz transition for both the P 6 ̄ 2m and P2 1 3 phases. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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