Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions

TL;DR

This paper introduces an efficient compressive sensing approach for phonon calculations in crystalline solids, especially effective for complex, large, or low-symmetry systems, and includes a corrected long-range force model.

Contribution

It presents a novel application of compressive sensing lattice dynamics with a corrected long-range force model for accurate phonon calculations in challenging materials.

Findings

Accurate phonon dispersion for NaCl, CeO₂, Y₃Al₅O₁₂, La₂Fe₁₄B

More efficient than traditional methods for large or low-symmetry systems

Effective treatment of long-range interactions and acoustic sum rule

Abstract

We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon calculations, they are considerable more expensive or cumbersome to apply to certain solids, including structures with large unit cells or low symmetry, systems that require more expensive electronic structure treatment, and polar semiconductors/insulators. In the latter case, we propose an approach based on a corrected long-range force constant model with proper treatment of the acoustic sum rule and the symmetric on-site force constant matrix. Our approach is demonstrated to be accurate and efficient for these systems through case studies of NaCl, CeO$_2$, Y$_3$Al$_5$O$_{12}$ and La$_2$Fe$_{14}$B.