Correlation between carrier mobility and effective mass in Sr2RuO4–xFx (x = 2) under uniaxial strain using the Yukawa screened PBE0 hybrid functional

Ziati, Meryem; Bekkioui, Naoual; Ez‐Zahraouy, H.

doi:10.1016/j.jpcs.2021.110409

Cited by 10 publications

(4 citation statements)

References 44 publications

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“…It consists of alternating monolayers stacked along the c-axis, as is evident from its layered crystal structure (see figure 1). As expected, based on static calculations, the relaxed state parameters attained using the generalized gradient approximation (a = b = 3.84 Å; c = 12.78 Å) are congruent with earlier theoretical reports as well as experimental findings [21][22][23]. The electronic properties of Sr 2 RuO 4 along the high-symmetry direction were investigated through the equilibrium lattice parameters via the Yukawa screened hybrid functional and spin-orbit (SO) coupling.…”

Section: Geometric and Electronic Properties: Dftsupporting

confidence: 85%

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Ziati,

Lahlali,

Ez-Zahraouy

2024

Commun. Theor. Phys.

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This research paper has provided valuable insights into the electronic, mechanical, and transport properties of the Sr2RuO2F2 compound. The study shows that the Sr2RuO4 compound exhibits a metallic ground state and that the energy gap widens with oxygen substitution with fluorine. The concept of absolute deformation potential (ADP) and its correlation with band energies and strains is explained using deformation potential theory (DPT). The article also examines the mechanical features of Sr2RuO2F2 using the Voigt – Reuss – Hill approximation method and analyzes its elastic constants, bulk modulus, and shear modulus, indicating flexibility and suitability for optoelectronic applications. The role of acoustic phonons in scattering rates and carrier mobility in Sr2RuO2F2 and its potential for phonon – mediated superconductivity is explored. The intrinsic resistivity of electrons and holes under strain and its potential impact on superconductivity and electrical resistivity are also discussed. The insights provided by this study contribute to the current understanding of Sr2RuO2F2, and its potential applications.

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Section: Geometric and Electronic Properties: Dftsupporting

confidence: 85%

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Ziati,

Lahlali,

Ez-Zahraouy

2024

Commun. Theor. Phys.

Self Cite

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“…Consequently, it is believed that the band dispersion in the G–R direction controls the charge density 50 . Highly dispersive bands correspond to higher electrical conductivity due to their low carrier effective mass and higher charge mobility 51 .…”

Section: Resultsmentioning

confidence: 99%

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Monira

Helal

Liton

et al. 2023

Sci Rep

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The cubic phase of CsNbO3 (CNO) perovskite has been hypothesized to investigate the elastic, electronic, photocatalytic, and optical properties for various technological applications using first-principles method. The pressure dependent structural stability has been confirmed from computed elastic constants. Relatively high value of elastic moduli, large hardness and toughness suggested that CNO would be applicable to design industrial machineries. The ductile to brittle transition is noticed at 20 GPa. The indirect bandgap of CNO proclaims its suitability for photovoltaic and IR photodetector applications. The total and partial density of states are calculated to show in evidence the contribution of individual atomic orbitals in the formation of bands. The pressure changes orbitals hybridization which can be substantiated by the change in the bandgap. Strong covalency of the Nb–O bond and antibonding character of Cs–O have been anticipated by the Mulliken population analysis and by the contour maps of electron charge density. The low carrier effective mass and high mobility carriers predict the good electrical conductivity of the material. The calculated values of conduction and valance band edge potential illustrate the excellent water-splitting and environmental pollutants degradation properties of CNO.

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“…Firstly, it should be noted that the maximum conduction band (CBM) and minimum valence band (VBM) of the band structure of BMO and Ln-BMO are in the same position in K-space, indicating that the materials before and after doping belong to the direct band gap semiconductor. It has better responsive activity than other semiconductor materials [46]. Compared to BMO, the electronic states of Ln-BMO in the VB and CB are denser, indicating that more electron states are generated in the valence and conduction bands.…”

Section: Band Structurementioning

confidence: 98%

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

et al. 2023

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Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model were calculated, and the influence of doped Ln3+ ions on the structures and properties of the system was analyzed. The results revealed that the substitution of smaller ionic radius Ln3+ ions for Bi3+ ions caused a contraction of the lattice parameters. At the same time, the contribution of the [Ln]4d near valence band and conduction band reduced the bandwidth of γ-Bi2MoO6, forming the Ln-O ionic bond with different strengths to obtain higher charge conductivity and charge-separation ability. Secondly, Ln3+ ions have a strongly ionic charge, which leads to the appearance of optical absorption bands in the infrared region and part of the visible region. This reduces the reflection in the visible region, improves the utilization rate, delays the loss of electron energy, and promotes phase matching in the visible region. And the Gd3+-doped system has better photocatalytic activity than the other Ln3+-doped system. This research provides theoretical insights into doped lanthanide rare earth ions and also provides strategies for the modification of γ-Bi2MoO6 nanomaterials.

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Correlation between carrier mobility and effective mass in Sr2RuO4–xFx (x = 2) under uniaxial strain using the Yukawa screened PBE0 hybrid functional

Cited by 10 publications

References 44 publications

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

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