Investigation of Structural, Electronic and Thermodynamic Properties of LaRuSi Nano-layer Using Density Functional Theory

Document Type : Research Paper

Author

Assistant Professor. Department of physics, Mobarakeh Branch , Islamic Azad University. Mobarakeh. Isfahan, Iran.

Abstract

< p >In this paper, using the first-principle procedure, the effective Hubbard parameters of La and Ru atoms are calculated. Then, the structural, electronic and thermodynamic properties of LaRuSi nano-layer using the density functional theory are investigated in the presence of spin-orbit coupling making use of Wien2k code. The generalized gradient approximation (GGA) and generalized gradient approximation plus Hubbard parameter (GGA+U) are used for exchange-correlation potential. The calculated results show that this nano-layer is a non-magnetic metal. The electron densities of states (DOS) show that the major contribution in DOS around the Fermi energy comes from d orbital of Ru surface atom. The calculated results of the linear coefficient of specific heat of electrons show that the contribution of the Ru atom located on the nano-layer surface is higher than the Ru atom located on the central layer. The thermodynamic properties of this nano-layer such as bulk modulus, Debye temperature, specific heat at constant pressure and volume and thermal expansion coefficient are calculated using quasi-harmonic Debye model at 0 K to 1000 K temperatures and 0 GPa to 10 GPa pressures. The specific heat at constant volume at low temperature is cubically dependent on temperature and at high temperatures, it reaches the classical constant limit 74 (J/molK).

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References

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  • Receive Date: 17 February 2020
  • Revise Date: 18 August 2020
  • Accept Date: 10 September 2020

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