Research Highlights

Topological Protected Planar Nodal Chain Phonons

In this work, we identify a new class of planar nodal chains in non-symmorphic phononic systems, where the connecting rings lie in the same plane. The constituting nodal rings are protected by mirror symmetry, and their intersection is guaranteed by the combination of time-reversal and non-symmorphic twofold screw symmetry. The connecting points are fourfold degenerate while those in previous works are twofold degenerate. We found 8 out of 230 space groups that can host the proposed planar nodal chain phonons. Taking wurtzite GaN (space group No. 186) as an example, the planar nodal chain is confirmed by first-principles calculations. The planar nodal chains result in two distinct classes of drumhead surface states on the [10(–1)0] and the [0001] surface Brillouin zones.

High-throughput Weyl Points Searching

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneck with the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness and precision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55 elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learning and data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralow lattice thermal conductivity of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, a class of two-band charge-2 Weyl points, referred to as "double Weyl points", are found in 68% and 87% of 1662 half and 1550 quaternary Heuslers, respectively.

Lattice Dynamics Method for Mode-resolved Phonon Transmittance Across Interface

Lattice dynamics (LD) enables the calculation of mode-resolved transmittance of phonons passing through an interface, which is essential for understanding and controlling the thermal boundary conductance (TBC). However, the original LD method may yield unphysical transmittance over 100% due to the absence of the constraint of energy conservation. Here, we present a robust LD algorithm that utilizes linear algebra transformations and projection gradient descent iterations to ensure energy conservation. The evanescent modes and localized effects at the interface are revealed. In addition, bottom-up analysis of the phonon transmittance shows that the anisotropy in the azimuth angle can be ignored, while the dependency on the frequency and polar angle can be decoupled. The decoupled expression reproduces the TBC precisely.