Sajad Ahmad Dar

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

A combined high pressure and temperature investigation on recently reported cubic perovskite PbMoO3 have been performed within the most accurate density functional theory (DFT). The structure was found stable in cubic paramagnetic phase. The DFT calculated analytical and experimental lattice constant were found in good agreement. The analytical tolerance factor as well as the elastic properties further verifies the cubic stability for PbMoO3. The spin polarized electronic band structure and density of states presented metallic nature with symmetry in up and down states. The insignificant magnetic moment also confirms the paramagnetic nature for the compound. The high pressure elastic and mechanical study up to 35 GPa reveal the structural stability of the material in this pressure range. The compound was found to establish a ductile nature. The electrical conductivity obtained from the band structure results show a decreasing trend with increasing temperature. The temperature dependence of thermodynamic parameters such as specific heat (Cv), thermal expansion (α) has also been evaluated.

A Theoretical Investigation on Structural and Electronic Properties of MgTl

Intermetallic compounds are innovative materials and are far superior to conventional metals and alloys. These intermetallic compounds have a great potential in industrial and technological fields because most of the intermetallic compounds are stronger as well asstiffer at elevated temperature and provide far better corrosion resistance than conventional metals and alloys.Over the past few years the scientific interest in the study of these intermetallic compounds emanates greatly because of their high-tech applications. Our motivation of the present studyMgTl mainly consernedon the physical data generation in context with its possible vast applications .We used a theoretical approach within the local density approximation method to study the structural and electronic properties of MgTl by calculating total energy. As far as our calculations are concerned, the band structure shows the overlapping of conduction and valence band thus itis clear that MgTl in its pure form is a good conductor of heat and electricity and falls in the category of metals. We have also calculated lattice parameters, bulkmodules, first order derivative electronic and lattice heat coefficient and Debye temperature.