Abstract
This study uses density functional theory to investigate the structural, mechanical, electronic, optical, and thermodynamic properties of tetragonal LaRhGe3, LaIrGe3, and LaPdGe3 compounds. The investigated lattice parameter showed similar results to the experimental data, justifying the accuracy of our calculations. The negative values of formation enthalpy confirmed the thermodynamic stability of LaTGe3 (T = Rh, Ir, or Pd). The mechanical stability of these compounds was also verified by their single independent elastic constants. Poisson’s and Pugh’s ratios revealed that all the compounds have a ductile nature. The metallic nature of these phases was found from their band structure calculations. The study of Mulliken bond populations and charge density maps ensured the existence of a mixed character of ionic, covalent, and metallic nature in LaRhGe3, LaIrGe3, and LaPdGe3 compounds. Detailed investigation was also performed on optical properties, and the dielectric function, absorption, and conductivity again ensured the metallic feature of all these phases. The calculated optical functions suggested their potential application in quantum-dot light emitting diodes, organic light emitting diodes, solar cells, waveguides, and solar heating reduction. Moreover, the very low values of minimum thermal conductivity and the Debye temperature are indicative of their suitability for thermal barrier coating materials.
Highlights
BaNiSn3-type LnTX3 compounds have recently received considerable attention because of their many interesting physical properties, including valence fluctuations1–3 and magnetic4–9 and superconducting properties.10–14 The crystal structure of these compounds is attained primarily from those of the BaAl4 type,15 such as the tetragonalBaNiSn3, ThCr2Si2, or CaBe2Ge2-type, and the associated U2Co3Si5-type orthorhombus
The crystal structure of these compounds is attained primarily from those of the BaAl4 type,15 such as the tetragonal scitation.org/journal/adv i.e., disclosing a mixture of spin-singlet and spin-triplet pairings.22,23. These Rashba-type non-centrosymmetric superconductors (NCSs) are so important because they follow the effect of weakening of inversion symmetry on superconductivity, along with removing the additional complexities that arise from the strong f -electron correlations
This study provides a unique discussion of the mechanical behavior of LaRhGe3, LaIrGe3, and LaPdGe3 compounds
Summary
BaNiSn3-type LnTX3 compounds (where Ln is a lanthanide product, T is a transition metal, and X is Si or Ge) have recently received considerable attention because of their many interesting physical properties, including valence fluctuations and magnetic and superconducting properties. The crystal structure of these compounds is attained primarily from those of the BaAl4 type (space group I4/mmm), such as the tetragonalBaNiSn3-, ThCr2Si2-, or CaBe2Ge2-type, and the associated U2Co3Si5-type orthorhombus (space group Ibam). Their structure loses inversion symmetry along the c-axis due to pressureinduced superconductivity This absence of a crystal’s inversion symmetry produces a Rashba-type antisymmetric spin–orbit coupling (ASOC), which may induce some unusual superconductivity, scitation.org/journal/adv i.e., disclosing a mixture of spin-singlet and spin-triplet pairings.. This absence of a crystal’s inversion symmetry produces a Rashba-type antisymmetric spin–orbit coupling (ASOC), which may induce some unusual superconductivity, scitation.org/journal/adv i.e., disclosing a mixture of spin-singlet and spin-triplet pairings.22,23 These Rashba-type non-centrosymmetric superconductors (NCSs) are so important because they follow the effect of weakening of inversion symmetry on superconductivity, along with removing the additional complexities that arise from the strong f -electron correlations. This study discusses the consequences of using Rh, Ir, and Pd at the T-position in LaTGe3, while simultaneously examining the potential applications of all the three compounds by analyzing their various properties
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