Ab initio investigation of electron-phonon interaction in LaSn3 and CaSn3

ABSTRACT

We present results for the structural, electronic, vibrational, and electron-phonon coupling properties of LaSn₃ and CaSn₃ adopting the simple cubic AuCu₃-type structure obtained using the the generalised gradient approximation of the density functional theory and plane wave ab initio pseudopotential method. Our electronic results show that both materials display metallic character with several bands, which have mainly Sn 5p character, crossing the Fermi level. The calculated phonon spectrum of LaSn₃ accords very well with reported experimental measurements. The weights of the peaks in the Eliashberg spectral function of both compounds are enhanced with the use of experimental lattice constant in our electron-phonon calculation, increasing the value of average electron phonon coupling parameter from 0.876 to 0.937 for LaSn₃ (by 7%) and from 0.642 to 0.725 for CaSn₃ (by 13%). The use of experimental lattice constant also improves the agreement between theoretical and experimental values of the superconducting temperature for both compounds.     

Multiple hydrogen trapping at monovacancies

Novel structures for multiple hydrogen atoms trapped at a monovacancy are discussed. Using atomistic simulations based on semiempirical interatomic potentials and density functional theory, we find low-energy configurations for four, five, and six hydrogen atoms around a monovacancy different than those that have been previously studied in the literature. The energetics of hydrogen binding are compared to results, both theoretical and experimental, previously published in the literature. We argue that up to four hydrogen atoms may be exothermically bound to monovacancy.     

Structural,elastic, electronic,phonon and thermal properties of Ir3Ta and Rh3Ta alloys

We have studied the structural, elastic, electronic, phonon and thermodynamic properties of Ir₃Ta and Rh₃Ta alloys, using ab initio calculations. For the L1₂ phase, we report the calculated lattice constants, bulk modulus and elastic constants, and these values are compared with previously published values. We also derive the elastic constants from the values of the slopes of the acoustic branches in the phonon dispersion curves. The band structures show that both materials are metallic. The phonon dispersion curves, and their corresponding total and projected densities of states, are obtained using a linear response in the framework of the density functional perturbation theory. The specific heat capacity at constant volume and different temperatures is calculated, and this aspect is discussed using the quasi-harmonic approximation.     

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al,Si, Ga and Ge) from density functional theory

The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z = Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C_ij are computed using the stress–strain technique. The calculated results indicate that CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2 × 2 × 2 supercell.     

Equivalent strain-hardening work theorem

A new physical concept, termed ‘equivalent strain-hardening work’, is proposed. The physical concept can be used to redefine the commonly used effective stress and effective strain theory as applied in constructing the constitutive relations of stress and strain, especially when related to an anisotropic strain-hardening material. The concept concerns that part of plastic work which emphasizes the action due to the strain-hardening behaviour of a material. Based on this concept, any one of the strain-hardening stress–strain curves obtained through common experiments on anisotropic materials can be selected as a nominally effective stress and an associated effective strain, and the rest of the strain-hardening relations can all be then transformed to be functions of variables of the nominally effective strain. Thus, any kind of loading path can be characterized by a single relation between effective stress and effective strain. When applied to the isotropic materials, the equivalent strain-hardening work concept is identical with the work-equivalent deformation concept but is more general.     

Ab-initio study of the structural,electronic, elastic and vibrational properties of HfX (X = Rh,Ru and Tc)

The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. The optimized lattice constant (a₀), bulk modulus (B) and the elastic constants (C_ij) are evaluated. The results are in a good agreement with the available experimental and theoretical data in the literature. Electronic band structures and densities of states have been derived for these compounds. The present band structure calculations indicate that the phases of caesium-chloride HfX (X = Rh, Ru and Tc) compounds are metals. Phonon dispersion curves and their corresponding total and projected density of states have been obtained using the direct method. The phonon spectra suggest that these compounds are dynamically stable in the caesium-chloride phase.     

Ab initio study of Heusler alloys Co2XY (X = Cr,Mn, Fe; Y = Al,Ga) under high pressure

The structural, electronic, and magnetic properties of ferromagnetic Heusler alloys Co₂XY (X?=?Cr, Mn, Fe; Y?=?Al, Ga) have been investigated by means of the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation for the exchange and correlation potential. The main focus of this study is to elaborate the changes brought about in the electronic and the magnetic properties by applied pressure. The calculated total spin magnetic moments of all the compounds are found to be in good agreement with experiments. Out of these compounds, Co₂CrAl is found to be perfectly half-metallic (HM) and the other compounds are found to be nearly HM. Thus the HM to metal transition was observed at 75?GPa pressure for Co₂CrAl and the nearly half-metal to half-metal transition was observed at 40?GPa and 18?GPa for Co₂CrGa and Co₂MnAl, respectively, while no transition is observed in other compounds under investigation. It can be clearly seen that pressure affects the minority spin states rather than the majority states, leading to a slight reconstruction of the minority spin states with a shift in the Fermi level driving the above-mentioned transition.