Electronic and dynamical properties of cobalt monogermanide CoGe phases under pressure
arxiv(2024)
摘要
We present the pressure dependence of the electronic and dynamical properties
of six different CoGe phases: orthorhombic Cmmm, hexagonal P6/mmm and
P6̅2m, monoclinic C2/m, cubic P2_13, and orthorhombic Pnma. 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 orthorombic 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 P6̅2m 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 P2_13 phase has
the highest energy, however, together with monoclinic C2/m and orthorombic Pnma
it is dynamically stable and all these three structures can potentially coexist
as meta-stable phases. Above ∼ 3 GPa, the cubic P2_13 phase becomes
the most energetically favorable. Fitting the Birch–Murnaghan equation of
state we derive bulk modulus for all mentioned phases, which 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 P6̅2m phase reveal characteristic features of the
kagome-like structure, while in the cubic P2_13 phase spectrum, one can
locate 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.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要