Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure

Gainutdinov, I.I.; Nemudry, A. P.; Zilberberg, Igor L.

doi:10.1134/s002247661902001x

Cited by 5 publications

(3 citation statements)

References 23 publications

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“…Numerous technological applications of the compounds belonging to the Oxide-perovskites family have been identified. Now-a-days substantial enduring study is given in searching the Oxide-perovskites that are in principle prospective [2,3]. Although various studies have been carried out for explaining the role of Oxideperovskites in electronic, optical, magnetic, ferroelectric and energy devices but there are still a number of properties belonging to them which require deeper understating [2,4].…”

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confidence: 99%

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential

Erum¹,

Iqbal²,

Bashir³

2020

Phys. Scr.

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First principles calculations, using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT), are used to study structural, electronic and optical properties of barium zirconate (BaZrO3) in its pristine and intrinsic vacancy defects using the supercell approach. The calculated structural parameters with four semi-local exchange-correlation functionals Local Density Approximation (LDA), Generalized Gradient Approximation (GGA), Perdew–Burke–Ernzerhof for solids (PBEsol) GGA, Wu and Cohen (WC) GGA includes, lattice parameter ao, ground state volume Vo, bulk modulus Bo, total energies Eo, and bond lengths of Ba, Zr and O atoms. Furthermore, to avoid the underestimation of the band profile by other DFT schemes we highlight the LDA plus modified Becke–Johnson (mBJ) potential in lieu of attaining opto-electronic aspects close to the anticipated experimental findings. The computed electronic band gap shows that band profile remains indirect with small difference in detail. The optical properties of Ba, Zr and O vacancy containing 2 × 2 × 2 supercells of BaZrO3 are calculated using real and imaginary part of dielectric function. The real part of the dielectric function using mBJ_s modification reveals that static dielectric constant of BaZrO3 is 3.8 that is, in excellent agreement with the experimental value of 4.0. The structural, electronic and optical properties of pristine BaZrO3 along with its non-stoichiometric intrinsic vacancy containing forms are studied to provide experimentalist with a better understanding of its physical properties which are vital for its functional utilization.

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A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential

Erum¹,

Iqbal²,

Bashir³

2020

Phys. Scr.

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“…To consider strong electronic correlations GGA+U 42 method was used. We chose the on-site Coulomb repulsion parameter for Co to be U = 6 eV, while the Hund's rule coupling parameter (J H ) was taken as J H = 1 eV 31 . The energy cutoff of plane waves was chosen to be 500 eV.…”

Section: Dft Calculation and Stm Simulationmentioning

confidence: 99%

Tunable Single-Atomic Charge/Spin States of Intercalant Co Ions in a Transition Metal Dichalcogenide

Lim

Pan

Wang

et al. 2021

Preprint

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Intercalation raises manifold possibilities to manipulate the properties of two-dimensional (2D) materials1, and its impact on local electronic/magnetic properties has drawn much attention with the rise of nano-structured 2D materials2,3. Typically, changing an ionic state in a solid involves a dramatic local change of energy as well as orbital/spin magnetic moment from its ground state. However, the atomic investigation of the charging process of an intercalant ion in 2D material has never been explored while such subject has been studied in artificially deposited atoms on thin insulating 2D layers using scanning probe microscopy4–7. Herein, we demonstrate an atomical manipulation of the charge and spin state of Co ions on a metallic NbS2, obtained by cleaving of Co-intercalated NbS2. Density functional theory investigation of various Co configurations reveals that the charging is possible due to a change in the crystal field at the surface and a significant coupling between NbS2 and intercalants occurs via orbitals of the a1g symmetry. The results can be generalized to numerous other combinations of intercalants and base matrixes, suggesting that intercalated transition metal dichalcogenides can be a new platform to introduce single-atom operation 2D electronics/spintronics.

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“…Other possible metastable configurations are low-spin (S = 0) Co 1+ and (S = 1/2) Co 2+ states; however, our analysis shows that such states are locally unstable (stable only at corresponding constraints) and energetically much higher than the ground state. The instability of these configurations can be naturally explained by a large intra-atomic Hund's exchange for Co (J H ∼1 eV 31 ) and nonzero exchange field due to Co ions in deeper layers. Figure 2c summarizes schematically the three distinguished Co valence states in bulk (black dashed rectangle, high-spin Co 2+ ) and on surface (red rectangle, high-spin Co 1+ ; blue rectangle, high-spin Co 2+ ).…”

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Tunable Single-Atomic Charges on a Cleaved Intercalated Transition Metal Dichalcogenide

et al. 2021

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Control of a single ionic charge state by altering the number of bound electrons has been considered as an ultimate testbed for atomic charge-induced interactions and manipulations, and such subject has been studied in artificially deposited objects on thin insulating layers. We demonstrate that an entire layer of controllable atomic charges on a periodic lattice can be obtained by cleaving metallic Co1/3NbS2, an intercalated transition metal dichalcogenide. We identified a metastable charge state of Co with a different valence and manipulated atomic charges to form a linear chain of the metastable charge state. Density functional theory investigation reveals that the charge state is stable due to a modified crystal field at the surface despite the coupling between NbS2 and Co via a1g orbitals. The idea can be generalized to other combinations of intercalants and base matrices, suggesting that they can be a new platform to explore single-atom-operational 2D electronics/spintronics.

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Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure

Cited by 5 publications

References 23 publications

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential

Tunable Single-Atomic Charge/Spin States of Intercalant Co Ions in a Transition Metal Dichalcogenide

Tunable Single-Atomic Charges on a Cleaved Intercalated Transition Metal Dichalcogenide

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Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure

Cited by 5 publications

References 23 publications

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO3) using mBJ potential

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO3) using mBJ potential

Tunable Single-Atomic Charge/Spin States of Intercalant Co Ions in a Transition Metal Dichalcogenide

Tunable Single-Atomic Charges on a Cleaved Intercalated Transition Metal Dichalcogenide

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A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential

A DFT study of structural, electronic and optical properties of pristine and intrinsic vacancy defects containing barium zarconate (BaZrO₃) using mBJ potential