Plenary Lecture

Computation Methods for Predicting Thermal, Magnetic and Spectral Properties of Materials According to Their Electronic Structure. Atomic Physics Based Methodology as a Way to Reliably Predict the Properties of New Materials

Dr. Rafal Michalski
INDUFORCE, Atomic Matters Division
Kraków, Poland

Abstract: Human needs in the field of new technology stimulate Material Science and Solid State Physics research to develop methods for modeling and predicting properties of real materials. The most popular DFT (Density Functional Theory) theoretical approach had great success in crystal lattice modeling and describing elastic and electric properties of clusters of simulated materials. Unfortunately, a very limited number of magnetic materials predicted by DFT models have been successively discovered. This is due to the low time-effectiveness of DFT calculation, primitive assumptions of “ab-initio calculations” -neglecting fine electronic interactions like spin-orbit coupling (SO) and charge multipolar interaction results in.
In this context, using the localized electron approach based on Atomic Physics and mathematical Group Theory reveals its unusual effectiveness in the field of magnetism and thermodynamics (including magnetocaloric effect MCE). The atomic approach is based on describing physical properties of localized atomic electron systems 2p/3p/3d/4d/5d/4f/5f subject to electromagnetic interactions with external charges from crystal lattice neighbors . The Crystal Electric Field (CEF) approach has been developed for over 50 years and takes into consideration electrostatic ligands field interactions (Stark effect) as well as the magnetic Zeeman effect. Applied thermodynamics for the structure of eigenstates makes it possible to predict macroscopic magnetic, spectral and calorimetric properties of materials based on the physical properties of their fine electronic structure. This presentation will show the effect of symmetry of charge surroundings of atom/ion, spin-orbit interactions (spin-orbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and conventions in a localized approach will be presented. The full methodology of prediction of magnetic and spectral properties of materials containing specified ions in isostructural series will also be demonstrated.

Brief Biography of the Speaker: Rafał Michalski graduated in 1996 from the Pedagogical of University Krakow, Poland in the department of Physics, Mathematics and Computer science. He worked in the Institute of Physics and Computer Science as an Assistant Professor (1996-2001) and then in 2001 he gained a Ph.D in physics in the department of Nuclear Physics and Solid State Physics at Krakow University of Mining and Metallurgy (AGH). Subsequently, he became an associate professor. His PhD Thesis was “Calculations of the thermal evolution properties of 4f-electron compounds with the use of the self-consistent methods”. In 2001, dr R. Michalski become a leader of a Polish Scientific Research Committee project (no 1463/P03/2002/22) entitled “The Effects of crystalline symmetry in ThCr2Si2 type Rare Earth compounds”. The project ended 31.12.2002. Simultaneously, he worked at the Center for Solid State Physics with prof R.J. Radwański (1996-2006) and published around 30 papers about Crystal Field (CEF) and spin-orbit coupling (SO) effects in materials. At the same time, R. Michalski created two free access computing packages: BIREC (Basic Interactions in Rare-Earth Compounds) and CEF for 3d ions (Crystal Electric Field for 3d ions) to simulate the fine electronic structure and examine the consequences of such a structure on properties of solids as a function of temperature. In 2006-2011 R. Michalski cooperated with a consulting company providing services for industry research projects and deployment of innovative technologies. During this time he invented some commercial technologies protected by 5 patent applications in the EU and the USA. In 2012, he set up and worked for a Light Source Photometry Laboratory for MILOO Electronics. In 2008, R. Michalski started his own commercial scientific activity and developed a project co-financed by European Union resources of the regional development fund (UDA-POIG.01.04.00-12-069/10-00) entitled: “Creation of tools for comprehensive analysis of magnetic properties of elements”. The result of this project was an application called Atomic Matters, which simulates the influence of crystal lattice charge surroundings on any atom/ion from the periodic table ( Atomic Matters is designed to calculate, simulate and visualize the most relevant properties of materials which are determined by the fine electronic structure of contained ions or atoms in defined conditions. After completing this project, R. Michalski lead a team of programmers in the creation of ATOMIC MATTERS MFA software. ATOMIC MATTERS MFA is an extension of Atomic Matters for magnetic phase transition simulation by self-consistent calculations according to Mean Field Approximation methodology. The synergy of both applications makes it possible to predict the macroscopic properties of materials in user-defined temperature region by using the physical properties of atomic electron systems under the influence of an external magnetic field. The visual form of the results of calculations (including full 3D interactive CEF potential visualization), intuitive interface and tools, and comparative data makes the application extremely efficient and easy for new users. The premiere presentation of ATOMIC MATTERS MFA software was at Thermag VII, the Seventh IIF-IIR International Conference on Magnetic Refrigeration at Room Temperature, Torino Italy, 11-14 September 2016. R. Michalski has managed and participated in about 20 scientific projects. He is has authored more than 40 articles published in international journals and conference proceedings.

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