Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides

Mnisi, Bhila Oliver; Benecha, Evans M.; Tibane, Meriam Malebo

doi:10.1016/j.intermet.2021.107272

Cited by 14 publications

(9 citation statements)

References 84 publications

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“…The existence of magnetic moments in these alloys makes them potentially viable for applications in spintronics and spin injection. These findings align with our earlier research in similar material systems [32,[47][48][49].…”

Section: Electronic and Magnetic Propertiessupporting

confidence: 93%

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

Mnisi,

Benecha,

Tibane

2024

Mater. Res. Express

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We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X3Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc3Ru, Ti3Ru, V3Ru, Mn3Ru, and Zn3Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc3Ru, V3Ru, Mn3Ru, Co3Ru, Ni3Ru, Cu3Ru and Zn3Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X3Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr3Ru, Fe3Ru, Ni3Ru, Cu3Ru, and Zn3Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn3Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications.

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Section: Electronic and Magnetic Propertiessupporting

confidence: 93%

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

Mnisi,

Benecha,

Tibane

2024

Mater. Res. Express

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“…Additionally, if the light comes in at frequencies greater than the plasma frequency, there may be a transition from metallic response to dielectric response. The same situation is consistent with two different studies in the literature [63,65]. The variation of the absorption coefficient α(ω) with energy is presented in figure 12.…”

Section: Optic Propertiessupporting

confidence: 91%

“…The variation of the energy loss function is also given in figure 11(b). The energy loss function provides information about the Coulomb interactions that exist in a solid material, it also describes the optical spectrum of a material [63]. The figure shows no peak in the IR and visible regions.…”

Section: Optic Propertiesmentioning

confidence: 99%

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Durukan

2023

Phys. Scr.

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In this study, the effect of pressure on the structural, elastic, anisotropy, electronic, phonon, and optical properties of the IrAl compound in B2 structure was investigated by the first-principles method. The lattice constant, volume, density, and bulk modulus parameters were compared with theoretical and experimental data at zero pressure, and their variations with pressure effect were also examined. The IrAl compound fullfills the Born criteria at all pressure values, indicating structural stability, as no instability is observed even with increasing pressure. The compound exhibits ductile properties according to Paugh ratio (B/G), Cauchy pressure (C12-C44, C’’), and Poisson ratio () criteria. Electronically metallic in nature, it has maintained this nature with pressure variation. The absence of negative frequencies in the phonon dispersion curve explains that the compound is dynamically stable. Mulliken Atom Populations analysis was used to understand the bond properties between Ir-Al atoms, focusing on charge transfer and ionicity. The complex dielectric function was employed to determine the optical properties and evaluate their variations under pressure. Finally, the effect of pressure on the physical and electronic properties of the IrAl compound useful for coating applications were evaluated.

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“…The findings highlighted that the sodium chloride phase exhibits the greatest stability for ScN, consistent with earlier theoretical investigations [11,12]. Consequently, there has been increased theoretical and experimental exploration of transition metal nitrides in NaCl phases [2,[13][14][15][16][17][18][19][20][21].…”

Section: Introductionsupporting

confidence: 85%

ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

Mnisi,

Tibane

2024

Mater. Res. Express

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In the present study, ab initio density functional theory calculations were used to assess the effect of first-row transition metals (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) on the stability of Zr0.5N0.5 nitrides. Specifically, the structural, mechanical, and electronic properties were studied to evaluate their applicability in high-temperature structural applications such as coating. The heat of formation for all X-doped Zr0.5N0.5 ternaries were found to be lower than that of the undoped Zr0.5N0.5. Specifically, Mn-doped Zr0.5N0.5 was observed to be the most thermodynamically stable structure, due to its lowest heat of formation. The density of states for both the undoped and doped Zr0.5N0.5 nitrides indicated full metallic behavior and observed that doping with 3d-transition metals reduce the density of states at the Fermi energy, thereby enhancing the electronic stability. Furthermore, mechanical stability was observed in these nitrides with increased melting temperatures expect for Zr0.5N0.5 doped Ti. Since Zr0.5N0.5 doped with X is thermodynamically, electronically, and mechanically stable, they are deemed suitable for high-temperature structural applications especially Zr0.5N0.5 doped Mn.

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Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides

Cited by 14 publications

References 84 publications

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

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