[institut] [phys4phys] SCL Seminar: Milan Jocić, Thursday 2 October, 14:00

[Nenad Vukmirovic]

Dear colleagues,

You are cordially invited to the SCL seminar of the Center for the Study 
of Complex Systems, which will be held on Thursday, 2 October 2025 at 
14:00 in the "Zvonko Marić" lecture hall of the Institute of Physics 
Belgrade. The talk entitled

Electronic properties of perovskite nanocrystals

will be given by Milan Jocić (SCL, Institute of Physics Belgrade). The 
abstract of the talk:

Over the past decade, halide perovskites have emerged as excellent 
candidates for photovoltaic applications due to their low cost and high 
performance. However, obtaining reliable and accurate electronic 
properties from ab initio methods requires a proper description of their 
electronic structure. The most critical parameter in this structure is 
the band gap of the bulk material, which cannot be reproduced using 
conventional DFT with local or semi-local functionals. Hybrid 
functionals with full spin–orbit treatment offer some improvement but 
still underestimate the electronic band gap in these materials. In this 
talk, we focus on the electronic structure of halide perovskites with 
the formula CsPbX3 (X = Cl, Br, I) and the theoretical methods used to 
obtain it.

First, we investigate the bulk material and propose a combination of DFT 
with the hybrid PBE0 functional, along with the Allen–Heine–Cardona 
(AHC) method, to evaluate temperature-dependent band renormalization 
arising from electron–phonon interactions. To achieve this, the 
calculation of anharmonic phonon frequencies using the self-consistent 
phonon method was necessary, instead of relying on the standard DFPT 
procedure. We further propose a way to simultaneously treat energy 
renormalization and broadening by employing a self-consistent Migdal 
approximation. This procedure allows us to obtain the renormalization of 
any band at any point in the Brillouin zone and can be extended to 
crystals with similar structures [1].

Next, we combine results from our previous work [2], which describes the 
construction of symmetry-adapted Hamiltonians from ab initio methods for 
both bulk and nanocrystals. Using the temperature-dependent band 
structure obtained for the bulk, we extend the approach to nanocrystals 
of various shapes, including quantum wells, wires, and dots.

[1] M. Jocić and N. Vukmirović, Phys. Chem. Chem. Phys., 2023, 25, 
29017–29031.
[2] M. Jocić and N. Vukmirović, Phys. Rev. B, 2020, 102, 085121.

Best regards,
Nenad Vukmirović

-- 
Dr Nenad Vukmirović
Research Professor
Scientific Computing Laboratory
Center for the Study of Complex Systems
Institute of Physics Belgrade
Pregrevica 118, 11080 Belgrade, Serbia
URL: http://www.scl.rs/nenad
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