Deepika Shrivastava

Structural stability and bonding in TMOs2 (TM=Sc and Y) C14 Laves phase compounds

The structural, electronic as well as bonding nature of TMOs2 (TM=Sc and Y) Laves phase compounds are studied using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). These compounds are crystallize in MgZn2-type hexagonal structure. The total energy are calculated using Birch Murnaghan’s equation of state to find the equilibrium lattice parameter (a0), Bulk modulus (B0) and pressure derivative of bulk modulus (B0) and are in good agreement with experimental results. The electronic properties reveal that ScOs2 and YOs2 are highly metallic. The charge density difference plots represent ionic as well as metallic bonding, with weak covalent character.

Structural, electronic and elastic properties of RERu2 (RE=Pr and Nd) Laves phase intermetallic compounds

We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu2 (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu2 type) structure and found to be ductile in nature.

Investigation of thermoelectricity in KScSn half-Heusler compound

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

The structural, electronic and elastic properties of CeTl with CsCl-type B2 structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B2 phase and found to be ductile in nature.

First-principles study of electronic and elastic properties of LuAl3

A systematic theoretical study of electronic structure of rare earth intermetallic LuAl3 has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (ao), bulk modulus (B) and pressure derivative of bulk modulus (Bˈ) were evaluated. LuAl3 has the cubic AuCu3 type crystal structure. The electronic properties of this compound have been analyzed quantatively from band structure and DOS. It is clear from band structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.

Structural, electronic and elastic properties of REIr2 (RE=La and Ce) Laves phase compounds

REIr2 (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a0), bulk modulus (B), pressure derivative of bulk modulus (Bꞌ) and density of state at Fermi level N(EF) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.