A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

Butt, Mehwish Khalid; Yaseen, Muhammad; Bhatti, Ijaz Ahmed; Iqbal, Javed; Misbah, None; Murtaza, Adil; Iqbal, Munawar; Al-Anazy, Murefah Mana; Alhossainy, M.H.; Laref, A.

doi:10.1016/j.jmrt.2020.11.055

Cited by 74 publications

(25 citation statements)

References 41 publications

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“…The elastic coefficients are used to determine various solid characteristics such as ductility or brittleness, structural stability, and anisotropy. The materials' reaction to given forces is represented by elastic stiffness constants 40 . Table 4 indicates the estimated values of Young's moduli ( Y ), anisotropy ( A ), shear moduli ( G ), bulk moduli ( B ), and Poisson's ratios ( χ ) for Sr 2 LaNbO 6 and Sr 2 LuNbO 6 by utilizing C ij .

B goodbreak= \frac{C_{11} + 2 C_{12}}{3}

G_{R} goodbreak= \frac{5 C_{44} ((), C_{11} goodbreak- C_{12})}{4 C_{44} + 3 ((), C_{11} goodbreak- C_{12})}

G_{v} goodbreak= \frac{1}{5} ((), c_{11} goodbreak- c_{12} goodbreak+ 3 c_{44})

S goodbreak= \frac{G_{v} + G_{R}}{2}

Y goodbreak= \frac{9 italicSB}{3 B + S}

normalχ goodbreak= \frac{3 B - 2 S}{2 ((), 3 B goodbreak+ S)}

…”

Section: Resultsmentioning

confidence: 99%

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Hanif

Aldaghfag

Aziz

et al. 2022

Intl J of Energy Research

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Summary The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides (DPOs) have been examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric (TE), and optical characteristics are computed by utilizing the full‐potential linearized augmented plane wave method (FP‐LAPW). It is probed that Sr2LaNbO6 and Sr2LuNbO6 are semiconductors with direct band gap (Eg) of 4.02 and 3.7 eV, respectively at theΓ symmetry points. To ensure the structure's stability, the Goldschmidt tolerance factor (τ) and the enthalpy of formation energy (∆E) are determined. Shear modulus (G), poisson's ratio (χ), elastic coefficient (Cij), anisotropy (A), bulk moduli (B), young's modulus (Y), and pughratio (B/G) are computed. Furthermore, thermoelectric (TE) features such as seebeck coefficient (S), figure of merit (ZT), electrical conductivity (σ), power factor (PF), and thermal conductivity (K) are determined by using BoltzTrap code. The estimated values of ZT reveal that Sr2LuNbO6 is a more promising material for TE applications. Optical characteristics such as absorption coefficient α(ω), dielectric constant ε(ω), optical conductivity σ(ω), refractive index n(ω), and reflectivity R(ω) are also calculated. Computation indicated that Sr2XNbO6 (X = La, Lu) are promising materials for TE and optoelectronics applications in the UV region.

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B goodbreak= \frac{C_{11} + 2 C_{12}}{3}

G_{R} goodbreak= \frac{5 C_{44} ((), C_{11} goodbreak- C_{12})}{4 C_{44} + 3 ((), C_{11} goodbreak- C_{12})}

G_{v} goodbreak= \frac{1}{5} ((), c_{11} goodbreak- c_{12} goodbreak+ 3 c_{44})

S goodbreak= \frac{G_{v} + G_{R}}{2}

Y goodbreak= \frac{9 italicSB}{3 B + S}

normalχ goodbreak= \frac{3 B - 2 S}{2 ((), 3 B goodbreak+ S)}

…”

Section: Resultsmentioning

confidence: 99%

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Hanif

Aldaghfag

Aziz

et al. 2022

Intl J of Energy Research

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“…A material is considered stable if its values fall between 0.9 and 1.0; [25] however, the range 0.80-0.90 is considered the most favorable range for the stability of perovskites compounds. [26,27] Both K 2 GaAgCl 6 and Cs 2 GaAgCl 6 have τ values of 0.82 and 0.89, respectively, that proved stability for both HDPs in cubic phase (see Table 1).…”

Section: Resultsmentioning

confidence: 99%

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Nasarullah

Younas

Elqahtani

et al. 2022

Physica Status Solidi (b)

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The electronic, elastic, structural, and optical properties of X2GaAgCl6 (X = K, Cs) are investigated by using the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory (DFT). Generalized‐gradient approximation (GGA) is used along modified Becke–Johnson (mBJ) exchange potential. K2GaAgCl6 and Cs2GaAgCl6 reveal the direct bandgap (E g) of 2.57 and 2.63 eV, respectively, at Γ symmetry points. The negative values of formation enthalpy (−1.694 for K2GaAgCl6 and −1.798 for Cs2GaAgCl6) and value of tolerance factor (τ) close to unity (0.82 for K2GaAgCl6 and 0.89 for Cs2GaAgCl6) confirm the stable nature of X2GaAgCl6 (X = Cs, K) compounds in cubic phase. Optical properties such as absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R(ω), extinction coefficient k(ω), refractive index n(ω), and dielectric constants (ε 1 and ε 2) are calculated. The ε 2(ω) spectrum of Cs2GaAgCl6 and K2GaAgCl6 shows highest absorption peaks at 4.8 and 4.9 eV, respectively. The highest absorption is observed from Cs2GaAgCl6 at 7.44 eV and from K2GaAgCl6 at 7.46 eV energies. It is also noted that A2GaAgCl6 (A = K, Cs) compounds are elastically stable, anisotropic, and ductile. Investigation of elastic, structural, and optical properties shows that the compounds M2GaAgCl6 (M = Cs, K) can be potential candidates for optoelectronic applications.

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“…The unit cell of the crystal contains two parts in FP-LAPW approach: muffin-tin region and interstitial region. The wave function and potential are extended outside the atomic sphere on plane wave basis and inside the atomic sphere on spherical harmonic basis [18,19]. The equation for potential in both regions is written as:…”

Section: Methods Of Calculationmentioning

confidence: 99%

Physical characteristics of Pb1-xAxSe (A=Fe, Mn, V) for spintronic applications

Arshad¹,

Yaseen²,

Aldaghfag³

et al. 2022

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The full-potential linearized-augmented plane wave (FP-LAPW) technique within Density functional theory (DFT) is used to compute the electronic, optical, and magnetic features of Fe, Mn and V doped binary compound PbSe. The effect of doping on energy band gap (Eg) and density of states (DOS) has been studied in detail. The computational results of DOS and band structure (BS) have confirmed that PbSe compound exhibit half-metallic ferromagnetic (HMF) nature. The Eg of PbSe binary compound is 0.16 eV which is enhanced up to 0.35, 0.23 and 0.54 eV after doping of Fe, Mn and V, respectively. Moreover, optical properties of Fe, Mn and V doped PbSe has been also studied in term of dielectric constants, absorption coefficient α (ω), extinction coefficient k (ω), refractive index n (ω) and reflectivity R (ω). The magnetic properties are calculated and it is computed that Pb0.75Mn0.25Se has greater magnetic moment (μB) as compared to Pb0.75Fe0.25Se, and Pb0.75V0.25Se. All the results revealed the appropriateness of Pb1-xAxSe (A=Fe, Mn, V) materials for spinelectronics and optical gadgets.

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A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

Cited by 74 publications

References 41 publications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Physical characteristics of Pb1-xAxSe (A=Fe, Mn, V) for spintronic applications

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A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

Cited by 74 publications

References 41 publications

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Investigation of X2GaAgCl6 (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Physical characteristics of Pb1-xAxSe (A=Fe, Mn, V) for spintronic applications

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Product

Resources

About

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study