Revealing the Geometrical and Vibrational Properties of the Defects Driving the Boson Peak

Abstract: The vibrational density of states is key to understanding the mechanical, thermal, and transport properties of materials. In amorphous solids, this density shows an excess of vibrational modes compared to the Debye model, known as the boson peak, whose origin remains poorly understood. Previous studies have suggested a link between the boson peak and quasi-localized nonphononic vibrations, or "defects." However, it has been difficult to clearly identify these defects, possibly because they hybridize with extended phonons, casting doubt on their existence and connection to the boson peak. In this work, we introduce a simple and practical method for separating hybridized phonons from localized vibrations. We show that phonons at the boson peak frequency hybridize with localized defects. These defects are anisotropic, compact, and exhibit oscillatory pure shear deformations. Their density correlates with the excess of vibrational modes at the boson peak frequency across various two- and three-dimensional systems, confirming that they are the microscopic origin of the boson peak.