Rafal Michalski and Jakub Zygadlo
Describing the Fine Electronic Structure and Predicting Properties of Materials with ATOMIC MATTERS Computation System
294 - 300
2016
10
6
International Journal of Physical and Mathematical Sciences
https://publications.waset.org/pdf/10004653
https://publications.waset.org/vol/114
World Academy of Science, Engineering and Technology
We present the concept and scientific methods and algorithms of our computation system called ATOMIC MATTERS. This is the first presentation of the new computer package, that allows its user to describe physical properties of atomic localized electron systems subject to electromagnetic interactions. Our solution applies to situations where an unclosed electron 2p3p3d4d5d4f5f subshell interacts with an electrostatic potential of definable symmetry and external magnetic field. Our methods are based on Crystal Electric Field (CEF) approach, which takes into consideration the electrostatic ligands field as well as the magnetic Zeeman effect. The application allowed us to predict macroscopic properties of materials such as Magnetic, spectral and calorimetric as a result of physical properties of their fine electronic structure. We emphasize the importance of symmetry of charge surroundings of atomion, spinorbit interactions (spinorbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and convention recalculation tools collected in ATOMIC MATTERS were chosen to permit the prediction of magnetic and spectral properties of materials in isostructural series.
Open Science Index 114, 2016