Chandrabhan Makode

Properties of samarium nitride: First principle calculations

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of samarium nitride at ambient and high pressure. As a function of volume, the total energy is evaluated. The phase transition pressure for this compound was found to be 6.0 GPa and it is transform from NaCl to CsCl-type structure. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in SmN compound. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Structural and Electronic Properties of Neptunium Sulphide: An Ab Initio Study

The density functional theory within generalized gradient approximation (GGA) has been used to calculate lattice parameter, total energy, phase transition pressure and electronic properties of neptunium sulphide (NpS). From our calculations we observe that NpS is stable in NaCl – type structure under ambient pressure. For this compound, the phase transition pressure was found to be 29.5 GPa. The nature of metallic behaviour is remarked from energy band diagram in NpS. All properties obtained for this compound are in good agreement with available results.

Properties of Thorium Compounds: Application of Interionic Potential Theory

In the present work structural and mechanical properties of ThC and ThO compounds have been carried out using desirable modified inter-ionic potential theory (MIPT), which parametrically includes the effect of Coulomb screening. The transition from rock salt to caesium chloride occurs around 40.0 GPa and 65.0 GPa in the case of ThC and ThO respectively. We have also calculated bulk (B0), Young (E), and shear moduli (G), Poisson ratio (υ) and anisotropic ratio (A) in NaCl-type structure for these compounds and differentiate them with other experimental and theoretical results which show a good agreement.

Ab initio study of pressure induced structural and electronic properties in TmPo

We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a0), bulk modulus (B0), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

First principle calculations of structural phase transition and electronic properties in AmTe

The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl – type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.

Ab initio study of pressure induced structural and electronic properties in uranium monobismuthide

We have investigated the pressure induced structural and electronic properties of uranium monobismuthide. The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). We predict structural phase transition from NaCl to CsCl-type structure at a pressure of 4.6 GPa. From energy band diagram it is observed that UBi exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.

First principle study on structural, mechanical and electronic properties of REAg (RE-Y, La, Pr and Er) intermetallic compounds

The structural, electronic and mechanical properties of binary B2 - type CsCl structured intermetallic compounds of Ag (ReAg, Re= Y, La, Pr and Er) have been studies systematically by means of first principles density functional theory within generalized gradient approximation. Ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B′) are obtained. The present results are in good agreement with the experimental and other theoretical calculation available. Amongst all the Intermetallics is found ErAg to be most ductile due to the presence of strong metallic bonding.

Study of pressure induced structural and electronic properties of PuAs and PuSb

The pressure induced structural and electronic properties of PuAs and PuSb have been investigated using tight-binding linear muffin-tin orbital (TB-LMTO) method within the local spin density approximation (LSDA). Both non-spin and spin-polarized calculations are performed. We predict a first order structural phase transition from NaCl to CsCl-type structure under the application of pressure range 37 and 21 GPa for PuAs and PuSb, respectively. From energy band diagram it is observed that PuAs and PuSb exhibits metallic behavior. The calculated equilibrium lattice parameters, phase transition pressure and bulk modulus are in good agreement with the experimental and other theoretical results.

Pressure induced structural and electronic properties of plutonium monophospide: Ab initio calculations

The structural, magnetic and electronic properties of plutonium phosphide (PuP) have been investigated using tight-binding linear muffin-tin orbital (TB-LMTO) method within the local spin density approximation (LSDA). Both non-spin-polarized and spin-polarized calculations are performed. We predict a first order structural phase transition from NaCl to CsCl-type structure at a pressure of 42GPa. From energy band diagram it is observed that PuP exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.

Pressure induced structural phase transition in actinide mono-bismuthides: Ab initio calculations

The structural and electronic properties of mono-bismuthides of Plutonium and Americium have been investigated using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From present study with the help of total energy calculations it is found that PuBi and AmBi are stable in NaCl – type structure under ambient pressure. The structure stability of PuBi and AmBi changes under the application of pressure. We predict a structural phase transition from NaCl-type (B1-phase) structure to CsCl-type (B2-phase) structure for these phospides in the pressure range of 45 – 4.5 GPa for PuBi and AmBi respectively. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.