electronic structure

INVESTIGATION OF THERMOMETRIC MATERIAL Ti1-xScxCoSb. KINETIC, ENERGY AND MAGNETIC CHARACTERISTICS

The first part of the complex study of the thermometric material Ti1-xScxCoSb for the production of sensitive elements of thermoelectric and resistive thermotransducers is presented. The kinetic, energetic and magnetic characteristics of the Ti1-xScxCoSb semiconductor thermometric material in the ranges T=80–400 K, x=0.005–0.15 have been investigated. The mechanisms of simultaneous generation of structural defects of acceptor and donor natures in the semiconductor are revealed.

Study of thermoelectric material Zr1-xCeNiSn

The electron energy state, magnetic and transport characteristics of of thermometric materials Zr1-xCexNiSn were investigated in the T = 80 ¸ 400 K temperature range and at charge carriers concentration from x=0.01÷0.10 and H £ 10 kGs. The material Zr1-xCexNiSn is sensitive to the temperature change and could be used as the basis for the sensitive thermoelectric devices. We investigated the crystal structure, electron density of states (DOS) and the kinetic and energy characteristics of n-ZrNiSn heavily doped with the Ce impurity.

Study of thermometric material Hf1-xErxNiSn

The electron energy state, magnetic and transport characteristics of of thermometric materials Hf1-xErxNiSn were investigated in the T = 80÷400 K temperature range and at charge carriers concentration from x=01÷0.10 and H £ 10 kGs. The material Hf1-xErxNiSn is sensitive to the temperature change and could be used as the basis for the sensitive thermoelectric devices. We investigated the crystal structure, electron density of states (DOS) and the kinetic and energy characteristics of n-HfNiSn heavily doped with the Er impurity.

Quantum-Chemical Calculation of Modified Silicon-Contained Zeolite Clusters Electronic Structure by Zinc and Calcium Ions

Geometrical and electronic structure of clinoptilolite clusters modified by zinc and calcium cations were calculated by semiempirical quantum-chemical method PM6. The value of formation heat, potentials of ionization, EHOMO and ELUMO energies, cations and oxygen atoms charges, and also binding energy of cations with the cluster were obtained. The redistribution of electronic density on the oxygen atoms of clusters during formation of bonds with zinc and calcium cations was analyzed. The ability of modified clinoptilolite clusters to sorb the hydrogen ions has been estimated.