First principle calculations with SIC correction of Fe-doped CuO compound

Abstract

In this work, the electronic properties of Fe-doped CuO (Cu 1-x Fe x O) thin films are studied by using a standard density functional theory (DFT) based on the ab-initio approach under the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA). This study is carried out in the framework of the general gradient approximation (GGA) and self-interaction-corrected (SIC). The density-of-states (DOSs) in the energy diagram are illustrated and discussed. The computed electronic properties of our compounds confirm the half-metalicity nature of this material (CuO). In addition, the absorption spectra of the studied compound within the Generalized Gradient Approximation GGA, as proposed by Perdew-Burke-Ernzerhof (PBE) and GGA-PBE -SIC approximations are examined. Compared with the pure CuO, the Fermilevels of doped structures are found to move to the higher energy directions. Finally, the effect of Fe-doping method in CuO can transform the material to half-metallic one, with a high wide impurity band in two cases of approximations local density approximation (LDA) and SIC method.

Unraveling the microstructural and optoelectronic properties of solution-processed Pr-doped SrSnO3 perovskite oxide thin films

“…Commonly, regular LDA approximation usually tends to underestimate the optical and electronic properties of the material under investigation, leading to the non-consideration of the exchange and the correlation effects in metal oxide materials and causing important self-interaction errors. 30 This underestimation of the band gap by LDA is due to the lack of a discontinuity in this exchange–correlation potential. Thus, the self-interaction correction (SIC) was integrated to enhance the accuracy of the obtained properties.…”

Higher Conductivity and Enhanced Optoelectronic Properties of Chemically Grown Nd-Doped CaSnO3 Perovskite Oxide Thin Films

“…Regular LDA approximation usually tends to underestimate the optical and electronic properties of the material under investigation, leading to the nonconsideration of the exchange and the correlation effects in metal oxide materials causing important self-interaction errors. 31 The underestimation of the band gap by LDA is due to the lack of a discontinuity in this exchange−correlation potential. Therefore, SIC was included to increase the accuracy of the obtained values.…”

Revealing the impact of strontium doping on the optical, electronic and electrical properties of nanostructured 2H-CuFeO2 delafossite thin films

“…30 The SIC approach was utilized to obtain a more realistic description of the disordered local moments of the materials under investigation, as described previously. 31 For the parameterization of the exchange energy, the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE) was employed; the SIC approach was included in the KKR-CPA-SIC-GGA package as implemented in MACHIKANEYAMA2002. 31 500 K-points in the whole first Brillouin zone were taken into account, and the scalar relativistic approximation was also incorporated.…”

“… 31 For the parameterization of the exchange energy, the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE) was employed; the SIC approach was included in the KKR-CPA-SIC-GGA package as implemented in MACHIKANEYAMA2002. 31 500 K-points in the whole first Brillouin zone were taken into account, and the scalar relativistic approximation was also incorporated. The SIC-GGA approximation allows the calculation to be more precise than the regular GGA approximation, resulting in an enhancement of the photoemission spectra.…”