Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 63: Computational Materials Modelling - Electronic Structure of Complex Materials
MM 63.3: Talk
Thursday, March 19, 2020, 18:00–18:15, IFW A
The Quantum Rectification Tensor of Three-Dimensional Materials — •Urmimala Dey1,3, Oles Matsyshyn1, Yan Sun2, and Inti Sodemann1 — 1Max Planck Institute for the Physics of Complex Systems, Dresden 01187, Germany — 2Max Planck Institute for Chemical Physics of Solids, Dresden 01187, Germany — 3Indian Institute of Technology Kharagpur, Kharagpur 721302, India
We report on the first realistic calculations of the Quantum Rectification Tensor (QRT) of three-dimensional materials without inversion symmetry for the Weyl semimetal TaAs and the ferroelectric insulator LiAsSe2. The QRT is a fundamental property of any material without inversion symmetry which is dictated entirely by its Berry phase geometry, and it is determined by the Quantum Rectification Sum Rule that contains the Berry Curvature Dipole but also additional inter-band optical shift current contributions. In three dimensions the QRT is dimensionless when measured in fundamental constants of nature, namely, in units of the quantum of conductance divided by the quantum of flux. We will discuss the importance of this QRT as a figure of merit in the search for technologically promising bulk photovoltaic materials.