Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

Mnisi, Bhila Oliver

doi:10.1007/s12034-021-02601-4

Cited by 6 publications

(7 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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%

See 1 more Smart Citation

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

Mnisi,

Tibane

2024

Mater. Res. Express

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionsupporting

confidence: 85%

“…This phenomenon arises from the hybridization of d and s-p orbitals in both the metals and nitrogen. Additionally, their unique combination of bonding types significantly contributes to the description of the metallic and high hardness characteristics found in Zr 0.5 N 0.5 compounds [14,17].…”

Section: Introductionmentioning

confidence: 99%

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

Mnisi,

Tibane

2024

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

“…After 30 eV, the reflectivity values rapidly approach zero. Also, the transition from metal to dielectric phase may occur after 30 eV [62]. The variation of the energy loss function is also given in figure 11(b).…”

Section: Optic Propertiesmentioning

confidence: 97%

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

Durukan

2023

Phys. Scr.

View full text Add to dashboard Cite

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.

show abstract

“…These observations align with conclusions drawn from previous theoretical studies. [74][75][76] The total density of states (TDOS) analysis for the X-Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in the B2-phase reveals metallic conductivity, evident from the pronounced electronic overlap between the valence and conduction regions (Fig. 6 and 7).…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

First-principles study of stability and electronic properties of B2 X–Ru alloys for high-temperature structural applications

Mnisi,

Benecha,

Tibane

2024

Mater. Adv.

View full text Add to dashboard Cite

show abstract

Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

Cited by 6 publications

References 45 publications

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

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

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

First-principles study of stability and electronic properties of B2 X–Ru alloys for high-temperature structural applications

Contact Info

Product

Resources

About