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

[Nenad Vukmirović]

Dear colleagues,

This is a reminder of the seminar that will take place today.

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

On 23. 9. 25. 12:49, Nenad Vukmirovic wrote:
> 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 Dr 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
>