Ab initio spectroscopy and high-throughput screening of complex materials

Semiconducting photocathode materials are crucial for developing next-generation particle accelerators, enabling ultrabright electron sources. Experimental challenges in synthesizing and characterizing these compounds demand complementary efforts from state-of-the-art computational methods [1]. In this seminar, I will demonstrate how cutting-edge theoretical approaches have significantly advanced our understanding of these materials. First, I will illustrate how ab initio spectroscopy techniques have provided invaluable insights into their electronic and spectroscopic properties, from the visible to the core level regions [2-6]. Second, I will discuss how the development of automated simulation protocols has enabled the discovery of novel compositions and crystalline phases within the established classes of alkali antimonides and tellurides [7-10].
 
References
[1] C. Cocchi and H.-D.Saßnick, Micromachines 12, 1002 (2021).
[2] H.-D. Saßnick and C. Cocchi, Electron. Struct. 3, 027001 (2021).
[3] C. Cocchi, S. Mistry, M. Schmeißer, R. Amador, J. Kühn, T. Kamps, Sci. Rep. 9, 18276 (2019).
[4] C. Cocchi, S. Mistry, M. Schmeißer, J. Kühn, T. Kamps, J. Phys.: Condens. Matter 31, 014002 (2019).
[5] C. Cocchi, Phys. Status Solidi RRL 14, 2000194 (2020).
[6] J. Santana, H.-D. Saßnick, and C. Cocchi,  J. Phys. Mater. 7, 035004 (2024).
[7] https://github.com/aim2dat/aim2dat
[8] H.-D. Saßnick and C. Cocchi, Adv. Theory Simul., 2401344 (2025).
[9] H.-D. Saßnick and C. Cocchi, npj Comput. Mater. 10, 28 (2024).
[10] R. Schier, D. Guo, H.-D. Saßnick, and C. Cocchi, Adv. Theory Simul. 7, 2400680 (2024).
[11] H.-D. Saßnick and C. Cocchi, J. Chem. Phys. 156, 104108 (2022).