TY - JOUR

T1 - Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X = Ir, Rh): A first-principles study

AU - Algahtani, Ali

AU - Khan, Naimat Ullah

AU - Abdullah, -

AU - Iqbal, Javed

AU - Tirth, Vineet

AU - Abdullaev, Sherzod

AU - Refat, Moamen

AU - Alsuhaibani, Amnah Mohammed

AU - Henaish, A.

AU - Zaman, Abid

AU - Fetooh, Hammad

N1 - The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under grant number RGP.2/352/44.

PY - 2023

Y1 - 2023

N2 - The present study contains the information about the spin polarization, structural, optical and mechanical behavior of KXF3 (X = Ir, Rh) compounds, which were ascertained using method of FP-LAPW; employed within WIEN2K code. Optimized lattice constants were found as: 4.323 Å & 4.25 Å for the KIrF3 and KRhF3, respectively. The structures of both the studied materials were found stable in the cubic phase. Spin-polarized results of the electronic properties demonstrated the dual nature of metallicity of the presently studied compounds. In semiconducting case the gap between the energy bands were calculated and recovered as 1.8 eV for KIrF3, while 2 eV for KRhF3. The study of the density of states also confirms the band structure results of both the investigated compounds. From the partial density of states for the spin-up orientations; it became evident that Ir and Rh are mainly responsible for the conducting behavior of the investigated materials. From the investigation of optical study of both the compounds revealed their good optical response over the wide range of energy spectrum. Elastic properties were calculated through IR-Elastic package. The obtained elastic parameters confirmed the mechanical stability, ductile nature, and anisotropic behavior of the studied materials. © 2023 Elsevier B.V.

AB - The present study contains the information about the spin polarization, structural, optical and mechanical behavior of KXF3 (X = Ir, Rh) compounds, which were ascertained using method of FP-LAPW; employed within WIEN2K code. Optimized lattice constants were found as: 4.323 Å & 4.25 Å for the KIrF3 and KRhF3, respectively. The structures of both the studied materials were found stable in the cubic phase. Spin-polarized results of the electronic properties demonstrated the dual nature of metallicity of the presently studied compounds. In semiconducting case the gap between the energy bands were calculated and recovered as 1.8 eV for KIrF3, while 2 eV for KRhF3. The study of the density of states also confirms the band structure results of both the investigated compounds. From the partial density of states for the spin-up orientations; it became evident that Ir and Rh are mainly responsible for the conducting behavior of the investigated materials. From the investigation of optical study of both the compounds revealed their good optical response over the wide range of energy spectrum. Elastic properties were calculated through IR-Elastic package. The obtained elastic parameters confirmed the mechanical stability, ductile nature, and anisotropic behavior of the studied materials. © 2023 Elsevier B.V.

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U2 - 10.1016/j.inoche.2023.111542

DO - 10.1016/j.inoche.2023.111542

M3 - Article

VL - 158

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

SN - 1387-7003

M1 - 111542

ER -