Pooja Rana

Electronic and Thermal Properties of HoSb Under Pressure: A LSDA+U Study

The electronic, structural, mechanical and thermal properties of strongly correlated HoSb in the stable Fm3m and high‐pressure Pm3m phases have been analyzed using full‐potential method at normal and high pressures. The spin polarized Local Spin Density Approximation (LSDA) based on exchange‐correlation energy optimization has been used for calculating the total energy using WIEN2K code. The structural properties viz., equilibrium lattice constant, bulk modulus and its pressure derivative agree well with the available experimental data. The electronic structures have been obtained with the LSDA and LSDA+U approach. The LSDA+U strategy shows significant impact on the energy levels of the occupied and unoccupied 4f states of HoSb.

Influence of Hydrogenation on Electronic and Magnetic Properties of PrNi: A First Principles Study

Electronic and magnetic properties of PrNi and PrNi–H have been investigated by using first principles approach. Calculations are performed using full potential linearized augmented plane wave plus local orbitals method including spin-polarization within the frame work of density functional theory. The electronic exchange–correlation energy is described by generalized gradient approximation. The ground state of both the compounds is base-centered orthorhombic CrB structure. The hydrogen stored in PrNi, i.e., PrNi–H has been studied to analyze the effective changes in magnetic moments and electronic structures in comparison with PrNi. The total cell energy of the hydrogenated PrNi compound has been found to be lower than in PrNi compound. The decrease in the cell energy shows more stability of the hydrogenated PrNi at ambient conditions. The values for total and local magnetic moments decrease on hydrogen insertion in PrNi. A comparative study of the projected density of states in both the compounds has also been presented. Both the compounds are found metallic in nature.

Effect of hydrogenation on magnetic and electronic behaviour of Pr-Ni

Magnetic and electronic properties of PrNi and PrNi-H have been investigated by using first principles approach. The ground state of both the compounds is base-centered orthorhombic CrB structure. Calculations are performed using full potential linearized augmented plane wave plus local orbitals (FP-L/APW) method including spin-polarization within the frame work of density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). The hydrogen stored in PrNi, i.e., PrNi-H has been studied to analyze the effective changes in magnetic moments and electronic structures in comparison to PrNi. A comparative study of the density of states in both the compounds has also been presented.

Effect of high pressure on the structure of LuN

The structural phase transition properties of lutetium nitride (LuN) under high pressure have been investigated using full potential linear augmented plane wave plus local orbitals approach within the framework of density functional theory as implanted in the WIEN2k package. Generalized gradient approximation (GGA) is chosen for solving exchangecorrelation functional. The total energy has been optimized as a function of the unit cell volume in different phases. The equilibrium parameters like lattice constants (a), bulk modulus (B0) and its pressure derivative (B0’) and total energy (E0) are calculated and compared with earlier reported theoretical and experimental data. The calculated parameters are in good agreement with earlier reported experimental as well as theoretical results.

Phase transition properties of YbN under pressure

In the present paper, we have investigated the phase transition properties of Ytterbium nitride (YbN) under high pressure by using the full potential linear augmented plane wave plus local orbitals approach within the framework of density functional theory as implanted in the WIEN2k package. In this approach the generalized gradient approximation (GGA) is chosen for the exchange-correlation functional energy optimization for calculating the total energy. At ambient conditions YbN stabilize in NaCl (B1 phase) structure characterized by the space group Fm-3m. Under compression, it undergoes first-order structural transition from Fm-3m to Pm-3m (B2) phase at 51.73 GPa. On further increasing pressure it goes to body centred tetragonal (BCT) phase at 79.56 GPa. Under ambient conditions, the energy in B1 phase is found to be lower than that of B2 phase. At high pressures beyond B1 to B2 phase transition, the energy of B2 phase is found to be slightly lower than that in B1 phase. The structural properties viz., ...

Ab-initio study of phase transition in SmAs under pressure

The pressure induced structural phase transformation of SmAs have been investigated using ab initio full-potential linear augmented plane wave plus local orbitals (FP-APW+lo) approach. The generalized gradient approximation is used for the exchange-correlation functional energy optimization to calculate the total energy. At ambient conditions SmAs stabilize in NaCl structure and undergoes first-order structural transition from Fm-3m to P4/mmm phase at 32.51 GPa which is in good agreement with the experimental value 32.1 GPa. The equilibrium lattice constants, bulk modulus and its pressure derivative and equation of state have also been computed. They are also in good agreement with measured data.

First Principle Calculations of Structural and Electronic Properties of CdO Under High Pressures

The structural and electronic properties of CdO in NaCl (B1) and CsCl (B2) structure are examined with first principle. All calculations have been carried out with the plane wave pseudo‐potential in the frame of self consistent density functional theory method. Here local density approximations based on exchange‐correlation energy optimization have been used for calculating the total energy using WIEN2K code. CdO shows structural phase transformation from B1 to B2 at 89.7 GPa which is very close to experimental result. The structural properties (equilibrium lattice constant, bulk modulus, pressure derivative of bulk modulus) of CdO are also calculated at ground state and high pressure is also calculated.

High Pressure Phase Transition And Elastic Properties Of LaAs: A Full‐Potential Study

The pressure induced structural phase transformation and elastic properties of LaAs have been studied using WIEN2k code. The calculations are performed with generalized gradient approximation (GGA) and local density approximation (LDA). The calculated structural and elastic properties viz., equilibrium lattice constant, bulk modulus and its pressure derivative agree well with the experimental data.