Investigation of double perovskites Sr2SmNbO6 and X2CoNbO6 (X=Sr,Ba) with SCAN functional and plus U correction

Zeng, Ying; Hu, Qingdan; Pan, Min; Kun, Zhang; Grasso, Salvatore; Hu, Chunfeng; Feng, Qingguo

doi:10.1016/j.apmate.2021.11.006

Cited by 14 publications

(10 citation statements)

References 39 publications

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“…This result is identical to Wan’s result calculated by the LDA+ U method . The band gap of pure M VO 2 is 0.828 eV, which agrees with the experimental data and other calculated results. − With the SCAN functional together with the same plus U correction, a larger band gap will be achieved . As the temperature increases to a critical value, VO 2 undergoes a reversible MIT from the M to R phase, resulting in the Fermi level of R VO 2 being set in the conduction band.…”

Section: Resultssupporting

confidence: 88%

“…50−53 With the SCAN functional together with the same plus U correction, a larger band gap will be achieved. 54 As the temperature increases to a critical value, VO 2 undergoes a reversible MIT from the M to R phase, resulting in the Fermi level of R VO 2 being set in the conduction band. This result is caused by the band splitting of the temperature-driven MIT based on Goodenough's work.…”

Section: Electronic Structurementioning

confidence: 99%

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Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

Qin

Fan

Qiu

et al. 2022

ACS Appl. Electron. Mater.

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Vanadium dioxide (VO2) is a representative thermochromic material because of its unique first-order metal–insulator transition (MIT) at 68 °C. However, reducing the MIT temperature and clarifying the modulation relationship between Zr doping concentration and the MIT temperature of VO2 are extremely challenging. Here, we combine first-principles calculations and thermodynamic models to modulate the phase transition behavior of VO2 nanofilms by coupling Zr doping and the thickness-dependent band gap. It is observed that Zr doping causes changes in the structural stability and electronic and optical properties of VO2, which lead to a decrease in the MIT temperature. Comparing the calculated results with the experimental results, we clarify that the Zr doping concentration and MIT temperature of VO2 have a linear modulation relationship. These findings provide a concept for modulating the phase transition of VO2 nanomaterials.

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Section: Resultssupporting

confidence: 88%

Section: Electronic Structurementioning

confidence: 99%

Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

Qin

Fan

Qiu

et al. 2022

ACS Appl. Electron. Mater.

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“…We can see that, with the PBE functional, the system is metallic. With the strongly constrained and appropriately normed (SCAN) functional [39,40] which works well for MgGeN 2 [28] and the double perovskites, [41] the achieved bandgap is much smaller than that obtained with GW method, while the MBJ [42] and PBE0 [43] method give larger values. With the computationally cheaper DFT-1/2 method described in Computational Method section, a rather close bandgap value was achieved.…”

Section: Resultsmentioning

confidence: 99%

An Ab Initio Investigation of CdSnN₂Under Uniaxial Compressions

Li,

Chen,

Chang

et al. 2023

Physica Status Solidi (b)

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In this work the behaviors of orthorhombic CdSnN2 were computationally investigated under uniaxial compressions based on density function theory (DFT) calculations. The electronic and optical properties were corrected using a recently developed DFT‐1/2 scheme. When the compression was applied in [100] direction, a phase transition was observed from Pna21 to Pnma phase when the compression is larger than 30 GPa, while no phase change was observed for uniaxial compressions along [010] and [001] directions. For the former one, the band gap first increases until a maximum is arrived at 20 GPa with a value of 0.994 eV, followed with a reduction upon the critical pressure and nearly a constant after 30 GPa. When the compression is along [010] direction, the band gap nearly remains round 0.620 eV. In addition, the band gap shows a small increase and then shrinks monotonically in the investigated pressure range along with increasing compression in [001] direction. As for the mechanical properties, when the compression is along [100] direction, the bulk modulus nearly increases monotonically except for the transit region from 20 GPa to 29 GPa, and the shear modulus decreases upon to 29 GPa and then increases for the Pnma phase. When the compression is along [010] direction, the bulk modulus increases with a maximal around 25 GPa and then decreases, while the shear modulus monotonically decreases. With compression in [001] direction, the bulk modulus monotonically increases and the shear modulus decreases within the investigated pressure range. The absorption was also calculated and discussed. The anisotropic behaviors of CdSnN2 under uniaxial compressions may hence indicate some potential applications.This article is protected by copyright. All rights reserved.

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“…At least, it is believed that the SCAN functional is better than PBE for semiconductors, e.g., the investigation of magnetic double perovskites. [ 38 ] For calculating with uniaxial compression, we modified the VASP code by giving a constraint on the force matrix so that the lattice parameters will remain in the direction perpendicular to the external compression applied. The cutoff of the energy was taken to be 450 eV for the plane wave basis.…”

Section: Methodsmentioning

confidence: 99%

A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

Chang

Chen

et al. 2022

Physica Status Solidi (b)

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The structural, electronic, mechanical and optical properties of MgGeN2 under uniaxial compression are computationally investigated with density functional theory calculations. When the uniaxial compression is along [010] and [001] directions, there is no phase transition. For uniaxial compression along [100] direction, a phase transition is observed from orthorhombic to Pnma phase at 40 GPa. The resulting Pnma structure is in a vertically stacking graphene‐like structure. Moreover, the electronic structure and mechanical moduli show anisotropic for uniaxial compression in the [100], [010], and [001] directions. The bulk modulus monotonically increases and the shear modulus decreases for uniaxial compression in the [001] direction, while the bulk modulus goes to a maximum followed by a drop, and the shear modulus continuously decreases for uniaxial compression in the [010] and [100] directions. As phase transition occurs, both the bulk and shear moduli dramatically increase. The bandgap basically shows a monotonic increase and then gives a drop after arriving at a maximum. For compression in the [100] direction, the bandgap gives a more rapid increase near critical pressure. In addition, the light absorption decreases upon the uniaxial compressions. Therefore, uniaxial compression can be utilized to modulate the properties of MgGeN2 and help to widen its applications.

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Investigation of double perovskites Sr2SmNbO6 and X2CoNbO6 (X=Sr,Ba) with SCAN functional and plus U correction

Cited by 14 publications

References 39 publications

Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

An Ab Initio Investigation of CdSnN₂Under Uniaxial Compressions

A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

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Investigation of double perovskites Sr2SmNbO6 and X2CoNbO6 (X=Sr,Ba) with SCAN functional and plus U correction

Cited by 14 publications

References 39 publications

Modulation of the Phase Transition Behavior of VO2 Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

Modulation of the Phase Transition Behavior of VO2 Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

An Ab Initio Investigation of CdSnN2Under Uniaxial Compressions

A First‐Principles Investigation of MgGeN2 Under Uniaxial Compression

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Product

Resources

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Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

Modulation of the Phase Transition Behavior of VO₂ Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

An Ab Initio Investigation of CdSnN₂Under Uniaxial Compressions