First principles insight into physical properties of CaX2O4 (X = In, Gd) spinels for optical and spintronic applications

Hafsa,; Ishfaq, Mudassir; Aldaghfag, Shatha A.; Yaseen, Muhammad; Nasarullah,; Younis, Umer; Neffati, R.

doi:10.1016/j.jssc.2023.123999

Cited by 15 publications

(1 citation statement)

References 99 publications

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“…A τ-value close to unity suggests the stable structure of any material. For cubic spinel, the tolerance factors (τ) value typically ranges around unity [7,20,[25][26][27]. Current study showed the τ values of 0.95 for both Dy 2 MgSe 4 and Tm 2 MgSe 4 confirming the stability of both selenides.…”

Section: Resultssupporting

confidence: 51%

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Nasarullah,

Ishfaq,

Aldaghfag

et al. 2024

Phys. Scr.

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Herein, a computational technique known as full potential linearized augmented plane wave (FP-LAPW) is applied for the analysis of magnetic, structural, optical, electronic, and thermoelectric features of X2MgSe4 (X= Dy, Tm) spinels within the density functional theory (DFT). Structural and thermodynamic stabilities are confirmed through the computation of tolerance factor (0.77) and formation enthalpies (-ve) for both spinels. Dy2MgSe4 behaves as a semiconductor with a 1.5 eV direct bandgap (Eg) in the majority spin state but as a metal in the minority spin state, resulting in its half-metallic ferromagnetic (HMF) nature. While Tm2MgSe4 demonstrated a semi-conducting nature in both spin up/down channels, with Eg of 1.41/1.34 eV, respectively. Absorption spectrum displays linear trend with peaks appearing at 6.10 eV for Dy2MgSe4 and 6.46 eV for Tm2MgSe4. Since peaks are appeared in the Ultraviolet (UV) region making them suitable materials for various optoelectronic application, including optical memory devices, sensors and optical filters. The calculated ZT values are 0.77 (at 800 K) and 0.766 (at 300 K), for Dy2MgSe4 and Tm2MgSe4, correspondingly. Overall, the study of X2MgSe4 (X= Dy, Tm) has shown a great potential for their potential usage in energy harvesting and spintronic applications.

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Section: Resultssupporting

confidence: 51%

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Nasarullah,

Ishfaq,

Aldaghfag

et al. 2024

Phys. Scr.

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The study of structural, electrochemical and optical properties of Li2ZrN2 cathode material for Li-ion battery: an Ab-initio calculations

Erraji,

Masrour

2023

J Solid State Electrochem

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First-principles calculations to investigate electrochemical performance of the LiYO3 cathode for Li-ion battery

Erraji,

Masrour

2023

Ionics

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First principles insight into physical properties of CaX2O4 (X = In, Gd) spinels for optical and spintronic applications

Cited by 15 publications

References 99 publications

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

The study of structural, electrochemical and optical properties of Li2ZrN2 cathode material for Li-ion battery: an Ab-initio calculations

First-principles calculations to investigate electrochemical performance of the LiYO3 cathode for Li-ion battery

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First principles insight into physical properties of CaX2O4 (X = In, Gd) spinels for optical and spintronic applications

Cited by 15 publications

References 99 publications

Comprehensive DFT investigation of X2MgSe4 (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Comprehensive DFT investigation of X2MgSe4 (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

The study of structural, electrochemical and optical properties of Li2ZrN2 cathode material for Li-ion battery: an Ab-initio calculations

First-principles calculations to investigate electrochemical performance of the LiYO3 cathode for Li-ion battery

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Product

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Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices