Novel inorganic compounds from ab initio

Abstrakt: 

The project focuses on prediction of new inorganic compounds from ab initio. It targets new compounds with transition metals and lanthanides as well as elemental crystals along with exploration of their polymorphism and allotropic behaviour. This pursuit is motivated by the fact that many simple inorganic compounds as well as elemental crystals with potentially attractive electronic, magnetic, thermal or optical properties that are highly desired as starting material for broad range of technologies are still missing. Their lacking on the map of inorganic materials has been mostly due to their inaccessibility via traditional experimental approaches. The growing potential of nanotechnologies and innovative synthetic routs towards new materials brings new means to reach the previously inaccessible regions and computational approaches has recently proved very successive in their prediction and characterization from ab initio.

Odbor: 
Solid state physics & chemistry
Vedecká časť: 

Using DFT and post-DFT methods in combination with evolutionary algorithms and direct phonon method the following goals will be reached:
- Prediction of crystal structure of new oxide and halides of transition metals and lanthanides
- Detailed exploration of allotropy of important p elements
- Calculation of electronic and magnetic structure
- Calculations of lattice dynamics and phonon-electron coupling
- Calculations of thermodynamics parameters
- Evaluation of stability and possible experimental routs towards the novel compounds
- Calculation of high-pressure behaviour

Socioekonomický a technologický dopad: 

These studies target basic research in physics and chemistry of solids. The obtained results will provide information of new inorganic materials and possibilities of their modification of required functionalization. The in-depth characterization of the new compounds will considerably improve our knowledge of inorganic crystalline solids and role of various factors and their stability. Such in depth understanding is a first step in choosing the right materials for a given technological application.

Technická časť: 

- VASP
- large supercells 100 atoms and more
- nodes
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Prepojenie s grantovými úlohami: 
Project Návraty MŠVVŠ SR: Predictive modelling of new functional materials for technological applications Project postdoc STU: „Phase2phase” – interface for calculation of mechanical stability of crystals from first principles
Spolufinancovanie: 
0.00
Výstupy: 
*** (1) Diana Fabušová, Mariana Derzsi, Kamil Tokár, Design of atomistic models of little-known palladium oxide PdO2, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07330 ONLINE ORAL PRESENTATION (Fabušová): https://sciforum.net/paper/view/conference/7330
*** (2) Matej Uhliar, Kamil Tokár, Otto Kohulák, Mariana Derzsi, Exploring crystal chemistry of binary silver chlorides with evolutionary algorithms and density functional theory, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07332 ONLINE ORAL PRESENTATION (Uhliar): https://sciforum.net/paper/view/conference/7332
*** (3) Sankari Sampath, Kamil Tokar, Mariana Derzsi, Mapping of novel binary copper oxides with density functional theory modelling, Published: 10 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials DOI:10.3390/IOCC_2020-07722 ONLINE ORAL PRESENTATION (Sampath): https://sciforum.net/paper/view/conference/7722
*** (4) Kamil Tokar, Mariana Derzsi, Wojciech Grochala, Thermodynamic stability, phonon anharmonicity and electronic response of antiferromagnetic and charge-transfer polymorphs of AgF2 from ab-initio, Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials doi:10.3390/IOCC_2020-07329 ONLINE ORAL PRESENTATION (Tokar): https://sciforum.net/paper/view/conference/7329
*** (5) D. Kurzydłowski, M. Derzsi, E. Zurek and W. Grochala, Fluorides of silver under large compression, CHEM. EUR. J. 27, 5536 – 5545 (2021)
*** (6) K. Tokár, M. Derzsi and W. Grochala, Computational study of antiferromagnetic and mixed-valent diamagnetic phase of AgF2: crystal, electronic and phonon structure and p-T phase diagram, COMPUTATIONAL MATERIALS SCIENCE 188, 110250 (2021)
*** (7) M. Derzsi, A. Grzelak, P. Kondratiuk, K. Tokár and W. Grochala, Quest for Compounds at the Verge of Charge Transfer Instabilities: The Case of Silver(II) Chloride, CRYSTALS, 9(8), 423 (2019)
*** (8) S. Sampath, K. Tokar, M. Derzsi, Exploring novel binary copper oxides using density functional theory and evolutionary algorithms, ASC SPRING 2021Conference (Macromolecular Chemistry: The Second Century), 05- 16 April 2021 (VIRTUAL).