P.N. Gajjar

Electrical Resistivity of Ni-Cr Liquid Binary Alloy

Present paper dealswith the calculation of electrical resistivity (ρ) of Ni-Cr liquid binary alloy using Faber-Ziman formulation. Todescribe electron-ion interaction we have used newly constructed parametricfree model potential along with Ashcroft-Langreth (AL) partial structurefactor. To see the influence of exchangeand correlation effect, Hartree, Taylor and Sarkar et al local field correlation functions are used. From presentresults, it is seen that good agreements between present results andexperimental data have been achieved. Lastly we conclude that our model potential successfully produces thedata of electrical resistivity (ρ) ofNi-Cr liquid binary alloy.

High pressure structural, electronic and vibrational properties of InN and InP

A first-principles plane wave self-consistent method with the Ultrasoftpseudopotential scheme in the framework of density functional theory is performed to study the high pressure structural, electronic and vibrational properties of InX (X = N, P) for the zinc-blende (ZnS/B3), rock-salt (NaCl/B1) and cesium-chloride (CsCl/B2) phases. We also calculate the phase transition pressures among these different phases. Conclusions based on electronic energy band structure, phonon dispersion and phonon density of states at high pressure phases along phase transition regions are outlined.

Temperature Dependent Surface Properties of Liquid Alkali Metals

Temperature dependent surface properties like surface tension (γ) and surface entropy (SV) of liquid alkali metals are studied in the present paper. Our newly constructed parameter free model potential is used to describe the electron-ion interaction. To see the influence of local field correction function on surface properties of liquid alkali metal, we have used Sarkar et al local field correction function. The present results are found in good agreement with available experimental data as well as other theoretical data. Lastly we conclude that our model potential is capable to explain surface properties of liquid alkali metals.

Concentration Depended Thermodynamic Properties of Fe-Co Liquid Binary Alloy

The thermodynamic properties like heat of mixing (ΔE), entropy of mixing (ΔS) and volume of mixing (ΔΩ) of Fe-Co liquid binary alloys are computed using our newly constructed parameter free model potential. We have also attempted to investigate the effect of various forms of exchange and correlation functions, namely, Hartree (H) and Taylor (T) on the thermodynamic properties of Fe-Co liquid binary alloys. It is found that the proper choice of the model potential along with the local field correction function play an important role in investigating the thermodynamic properties of Fe-Co liquid binary alloys.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Band structure and phonon properties of lithium fluoride at high pressure

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Structure and Electrical Conductivity of Liquid Pb-Bi Alloys

The knowledge of the physical properties of liquid Pb-Bi alloys and those of eutectic composition especially, is of high scientific and practical importance. In present paper temperature dependent electrical conductivity as well as thermoelectric power of liquid Pb-Bi eutectic (Pb-55.9%Bi) is studied in the framework of Ziman formalism through an electron-ion potential. Partial structure factor is calculated from the Faber-Ziman approach. The dependency of conductivity is interpreted alongwith various screening functions. The results are compared with experimental findings and the effect of screening function on conductivity is discussed. This elucidates that the conductivity data of liquid Pb-Bi system are in qualitative agreement with the nearly-free electron picture.

Electrical Resistivity of Liquid Al-Mg Binary Alloys

The knowledge of the physical properties of liquid Al-Mg binary alloys is of high scientic and practical importance. The Ziman formalism is used to study the concentration dependent electrical resistivity of liquid Al-Mg alloys through an electron-ion potential. Partial structure factor is calculated by using Ashcroft-Langreth equation. The results are compared with experimental findings and the effect of screening function on electrical resistivity is discussed. This reveals that the resistivity data of liquid Al-Mg system are in qualitative agreement with the nearly-free electron picture.

Binary Structures and Resistivity of Liquid ZnSb Alloys

Binary structures of liquid Zinc (Zn)–Antimony (Sb) alloys have been evaluated using Faber‐Ziman partial structure factor and hence pair‐correlation function is studied over the broad range of concentration. Also the electrical resistivity of liquid ZnSb binary mixture is discussed in the framework of Ziman’s formulism. Here a new individual version of electron‐ion potential is used. This model potential depends only on core radius and otherwise parameter free. The more recent and advanced dielectric screening functions are used to investigate influence of exchanged and correlation effects on the resistivity. Good agreement is achieved between the presently calculated results of resistivity with the experimental findings.