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First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs<sub>2</sub>XCrCl<sub>6</sub> (X = K, Na)

Jehan Y. Al‐HumaidiDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. BOX 84428, Riyadh 11671, Saudi ArabiaAbd UllahNaimat Ullah KhanDepartment of Physics, University of Science and Technology, Bannu, 28100, PakistanJaved IqbalDepartment of Physics, Gomal University, DI Khan, KP, 29220, PakistanSajid KhanDepartment of Physics, Kohat University of Science and Technology, Kohat 26000, PakistanAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaTawfiq Al‐MughanamDepartment of Mechanical Engineering, College of Engineering, King Faisal University, P. O. Box 380, Al-Ahsa 31982, Kingdom of Saudi ArabiaMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University, Islamabad 44000, Pakistan

2023en

ABI

Annotatsiya

of the cubic compounds studied by our research team confirm the elastic stability. The values of the formation energies were also calculated for both the compounds and were found in the range from -2.1 to -2.3. The electronic behavior of the presently investigated materials was examined by inspecting their band structures and the density of states. It was observed that both the materials have half-metallic nature. To check the suitability of the studied compounds in optical applications, we determined the real and imaginary parts of their respective dielectric functions, absorption coefficients, optical conductivities, refractive index, and reflectivity as a function of a wide range of incident photon energies up to 40 eV.

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DOI: 10.1039/d3ra03706a

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