Nikola Novaković

ELECTRONIC PRINCIPLES OF SOME TRENDS IN PROPERTIES OF METALLIC HYDRIDES

Due to their extensive present, important and versatile potential applications, metal hydrides (MH) are among the most investigated solid-state systems. Theoretical, numerical and experimental studies have provided a considerable knowledge about their structure and properties, but in spite of that, the basic electronic principles of various interactions present in MH have not yet been completely resolved. Even in the simplest MH, i.e. alkali hydrides (Alk-H), some trends in physical properties, and especially their deviations, are not well understood. Similar doubts exist for the alkaline-earth hydride (AlkE-H) series, and are even more pronounced for complex systems, like transition metal-doped AlkE-H, alanates and borohydrides. This work is an attempt of explaining some trends in the physical properties of Alk-H and AlkE-H, employing the Bader analysis of the charge distribution topology evaluated by first-principle all-electron calculations. These results are related to some variables commonly used in the explanation of experimental and calculated results, and are also accompanied by simple tight-binding estimations. Such an approach provides a valuable insight in the characteristics of M-H and H-H interactions in these hydrides, and their possible changes along with external parameters, like temperature, pressure, defect or impurity introduction. The knowledge of these basic interactions and processes taking place in simple MH are essential for the design and optimisation of complex MH-systems interesting for practical hydrogen storage applications.

Experimental and Theoretical Investigation of Hydrogen Storage in Magnesium Based Composites

Magnesium based composites MgH2 + X (X=Ti, Co) were synthesized by ball milling in an argon atmosphere using stainless steel vial and balls. The crystallographic behavior of the resulting powders was examined by XRD. Thermal stability and hydrogen desorption properties were investigated by thermal analysis methods. In order to obtain a deeper insight into bonding mechanisms of the transition metal in MgH2 relaxed structure, ab initio electronic structure calculation of MgH2 + X (X=Ti, Co) was performed using Full Potential Linearized Augmented Plane Wave method, implemented in WIEN2K code. DOS analysis, confirmed by DTA measurements, resulted in the conclusion that, in the composite, in comparison to MgH2, the bonding Mg-H was weakened, on account of the shortening of interatomic distances hydrogentransition metal.

Influence on Cr and Ni doping on PbTe local structural properties

Structural aspects of Cr and Ni incorporation into the PbTe lattice are studied by means of Extended X-ray Absorption Fine Structure (EXAFS). EXAFS measurements enabled to get exact information on Pb and Te local structural features and their thermal evolution. The obtained results also revealed that by distorting their local environment, impurity atoms (Cr, Ni) add to high inherent disorder already present in the host PbTe. Larger anharmonicity of the Pb–Te bond and larger atomic thermal parameters observed in PbTe(Cr, Ni) could be of interest for thermoelectronics applications since they are both expected to reduce the thermal conductivity.

Local and electronic structure around manganese in Cd0.98Mn0.02Te0.97Se0.03 studied by XAFS

X-ray Absorption Fine Structure (XAFS) technique was employed to study local electronic and structural features of Mn ions incorporated in Cd0.98Mn0.02Te0.97Se0.03. XAFS measurements performed at Mn K edge revealed that manganese Mn(II) ions are well incorporated into the host CdTe lattice (cubic zinc-blende structure type) and their immediate surrounding is found to be composed exclusively of Te atoms. The observed preference of Mn ions distribution around Te opposes earlier observations on the similar systems, where preferential Mn-Se over Mn-Te paring was found.