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HL: Fachverband Halbleiterphysik

HL 47: Theory of electronic structure

HL 47.1: Vortrag

Donnerstag, 15. März 2018, 16:15–16:30, EW 202

Calculation of the bulk photovoltaic effect using maximally localized Wannier functions — •Julen Ibañez-Azpiroz¹ and Ivo Souza^1,2 — ¹Centro de Física de Materiales, Universidad del País Vasco, 20018 San Sebastián, Spain — ²Ikerbasque Foundation, 48013 Bilbao, Spain

The bulk photovoltaic effect (BPVE), also known as the shift-current effect, is a nonlinear optical response that yields a net photocurrent in noncentrosymmetric crystals. Although the theory of the BPVE is well established, its practical implementation is challenging because it involves a subtle Berry-phase-like quantity [1]. Here we calculate the BPVE using a Wannier-interpolation scheme, which provides two main advantages over previous numerical schemes. First, it avoids summing over a complete set of virtual states, and hence it is free from truncation errors. Second, it allows for an efficient interpolation of the Brillouin-zone integrand onto a fine k-point mesh, providing high accuracy and convergence. We test the Wannier interpolation of the BPVE in well studied systems including GaAs [1], BaTiO₃ [2] and several single-layer monochalcogenides [3]. Finally, we briefly discuss how our formalism relates to the tight-binding-based approach to the BPVE [4].

Funding provided by the CFM Postdoc Programme.

[1] J. E. Sipe and A. I. Shkrebtii, PRB 61, 5337 (2000) [2] S. M. Young and A. M. Rappe, PRL 109, 116601 (2012) [3] T. Rangel et al., PRL 119, 067402 (2017) [4] A. M. Cook et al., Nat. Comm. 8, 14176 (2017)