Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds

Acharya, Nikita; Fatima, Bushra; Chouhan, Sunil Singh; Sanyal, Sankar P.

doi:10.1016/j.commatsci.2014.11.007

Cited by 8 publications

(2 citation statements)

References 44 publications

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“…And it is obvious that a large portion of the charge concentrates on N, indicating that P atoms are electron donors. The independent elastic constants are calculated to be C 11 36 indicating that this 2D structure is mechanically stable. In Figure 1b, the calculated band structure displays that the N 2 P 6 monolayer exhibits a semiconducting character with a small direct band gap of 0.20 eV, in which the conduction band minimum (CBM) and the valence band maximum (VBM) locate at the Γ point, respectively, and is consistent with a previous work.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability

Guo

Sun

et al. 2022

ACS Appl. Nano Mater.

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A graphene-like material, N2P6, is predicted, and its structural, mechanical, and electronic properties are investigated with first-principles methods. Herein, we focus on the gas sensitivity of the N2P6 nanosheet. The sensing performance of CO, CO2, H2O, H2S, N2, NH3, NO, NO2, O2, and SO2 is studied based on the metal-decorated N2P6 (M-N2P6). The results show that gas molecules can effectively be adsorbed on the M-N2P6 nanosheet and regulate the electronic and magnetic properties of the system. Among all these gas molecules, Li (Mg)-N2P6 exhibits strong affinity of NO (NO2) due to the strong interaction and charge exchange between gas molecules and the substrate. Moreover, horizontal biaxial strain and electric field can well regulate the adsorption energy and charge transfer of the NO@Li-N2P6 system, which imply that the adsorption performance and sensing capability can be enhanced by these measures and further signify that the Li-N2P6 nanosheet would be an excellent promising candidate for the efficient sensing of nitrogenous gas molecules. Our findings provide a new alternative of a NO efficient sensor and should be very useful for the adsorption or sensing mechanism of binary phosphorus nitrides in the future.

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Section: Resultsmentioning

confidence: 99%

First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability

Guo

Sun

et al. 2022

ACS Appl. Nano Mater.

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“…[23]. Meanwhile, the data of other structures, such as CoTi [26] and Co 3 Ti [24], are adopted to make comparison with these values. Unfortunately, there are no data available to compare with our results of Co 2 Zr, thus we only exhibit the data of CoZr [26].…”

Section: Elastic Propertiesmentioning

confidence: 99%

First Principles Calculations on Elastic, Thermodynamic and Electronic Properties of Co2Zr and Co2Ti at High Temperature and Pressure

et al. 2020

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Co2Zr and Co2Ti are both cubic crystals with a Cu2Mg-type structure. The elastic, thermodynamic and electronic properties of the intermetallic compounds Co2Zr and Co2Ti are investigated by using ab initio plane-wave pseudopotential density functional theory (PWPDFT) and generalized gradient approximation (GGA) under high temperature and pressure. The partially calculated results are consistent with the available experimental data. The elastic properties of Co2Zr and Co2Ti under high pressure were first studied by first principles calculations. The results indicate that the elastic constants, elastic modulus and Poisson’s ratio are functions of pressure, indicating that the effect of pressure on the ductility and anisotropy is significant. The thermodynamic properties are also calculated by the quasi-harmonic Debye model. In the range of 0~100 GPa pressure and 0~1500 K temperature, the Debye temperature Θ, the heat capacity CV and the thermal expansion α vary with pressure and temperature. Co2Ti has a higher Debye temperature than Co2Zr under the same pressure. Decreasing temperature and increasing pressure have the same effects on CV and α. The electron density difference and density of states of Co2Zr and Co2Ti are finally investigated. The results show that both Co2Zr and Co2Ti are typically metal crystals but Co2Zr has greater covalence than Co2Ti.

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Localization effect of f-electron of heavier rare-earth atoms in RENi2 (RE= Dy, Ho and Er) Laves phase compounds

Pawar

Shugani²,

Aynyas³

et al. 2018

Computational Condensed Matter

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Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds

Cited by 8 publications

References 44 publications

First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability

First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability

First Principles Calculations on Elastic, Thermodynamic and Electronic Properties of Co2Zr and Co2Ti at High Temperature and Pressure

Localization effect of f-electron of heavier rare-earth atoms in RENi2 (RE= Dy, Ho and Er) Laves phase compounds

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Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds

Cited by 8 publications

References 44 publications

First-Principles Study on Metal-Modified N2P6 Nanoscale Layers for Adsorption Performance and Sensing Capability

First-Principles Study on Metal-Modified N2P6 Nanoscale Layers for Adsorption Performance and Sensing Capability

First Principles Calculations on Elastic, Thermodynamic and Electronic Properties of Co2Zr and Co2Ti at High Temperature and Pressure

Localization effect of f-electron of heavier rare-earth atoms in RENi2 (RE= Dy, Ho and Er) Laves phase compounds

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Product

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First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability

First-Principles Study on Metal-Modified N₂P₆ Nanoscale Layers for Adsorption Performance and Sensing Capability