Chemical bonding within AIIIBVI materials under uniaxial compression

Author:

Stepanov Roman S.1ORCID,Radina Aleksandra D.2ORCID,Tantardini Christian345ORCID,Kvashnin Alexander G.2,Kolobov Alexander V.16ORCID

Affiliation:

1. Research Institute of Physics, Institute of Physics, Herzen State Pedagogical University of Russia, 48 Moika emb., St Petersburg 191186, Russia

2. Project Center for Energy Transition and ESG, Skolkovo Institute of Science and Technology, 30 Bolshoi Blv., bld. 1, Moscow 121205, Russia

3. Hylleraas center, Department of Chemistry, UiT The Arctic University of Norway, PO Box 6050 Langnes, N-9037 Tromsø, Norway

4. Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, USA

5. Institute of Solid State Chemistry and Mechanochemistry SB RAS, 18 Kutateladze, Novosibirsk 630128, Russia

6. Department of Electronics, Institute of Physics, Herzen University, 48 Moika emb., St. Petersburg 191186, Russia

Abstract

Conducted theoretical analysis of AIIIBV structures using quantum chemical topology, elucidating chemical bonding peculiarities and enhancing understanding of phase transitions. This is crucial for fine-tuning their electronic properties.

Funder

Russian Science Foundation

Norges Forskningsråd

Publisher

Royal Society of Chemistry (RSC)

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