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Register a new userCoexistence of Ferroelectric-like Polarization and Dirac-like Surface State in TaNiTe5
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By combining angle-resolved photoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), piezoresponse force microscopy (PFM) and first-principles calculations, we have studied the low-energy band structure, atomic structure and charge polarization on the surface of a topological semimetal candidate TaNiTe5. Dirac-like surface states were observed on the (010) surface by ARPES, consistent with the first-principles calculations. On the other hand, PFM reveals a switchable ferroelectric-like polarization on the same surface. We propose that the noncentrosymmetric surface reconstruction observed by STM could be the origin of the observed ferroelectric-like state in this novel material. Our findings provide a new platform with the coexistence of ferroelectric-like surface charge distribution and novel surface states.
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Chalcogenide alloys are materials of interest for optical recording and non-volatile memories. We perform ab-initio molecular dynamics simulations aiming at shading light onto the structure of amorphous Ge2Sb2Te5 (GST), the prototypical material in this class. First principles simulations show that amorphous GST obtained by quenching from the liquid phase displays two types of short range order. One third of Ge atoms are in a tetrahedral environment while the remaining Ge, Sb and Te atoms display a defective octahedral environment, reminiscent of cubic crystalline GST.
We present a combined angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations study of the electronic structure of LaAgSb$_2$ in the entire first Brillouin zone. We observe a Dirac-cone-like structure in the vicinity of the Fermi level formed by the crossing of two linear energy bands, as well as the nested segments of Fermi surface pocket emerging from the cone. Our ARPES results show the close relationship of the Dirac cone to the charge-density-wave ordering, providing consistent explanations for exotic behaviors in this material.
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is responsible for the cubic to rhombohedral structural transition, which is stable phase at room temperature. At low temperatures, a non-centrosymmetric transition to a rhombohedra phase was realized due to zone center phonon softening. The phase transition behavior of LiOsO3 can be explained fully by density functional calculations and phonon calculations. The electronic structure and Fermi surface changes due to the electron lattice coupling effect are also presented. The carrier density of state across the phase transition is associated with the resistivity, heat capacity, and susceptibility.
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