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Perpetua Wanjiru Muchiri M. Agouri Sahar Abdeen Mohamed A. Abbassi S. Taj B. Manaut Ashim Dutta Junaid Khan T. Mundad Youssef Bakkour Murefah mana Al-Anazy 《International journal of quantum chemistry》2024,124(7):e27368
This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half-Heusler compounds. The study employs the full-potential linearized augmented plane wave (FP-LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE-GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke-Johnson potential (TB-mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators. 相似文献
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C. Ragupathi S. Narayanan P. Tamizhdurai Mani Govindasamy Zeid A. ALOthman Murefah Mana AL-Anazy 《Journal of Saudi Chemical Society》2021,25(7):101275
The main aim of the paper to the synthesis of Mn (x)-doped NiCr2O4 nanoparticles by varying Mn content (x = 0.00%, 0.01%, 0.02%, and 0.03%) by microwave method for correlating the effect of NiCr2O4 on structural, optical, and magnetic properties of the materials. Understanding the optical, magnetic, and structural properties of huge reservoir factors has essential applications in various aspects of materials science. Our study is to relate the reduction of grain size of Mn content in NiCr2O4 host material. The XRD results revealed that there was an apparent decrease in the characteristic peaks of Mn in the MnNiCr2O4 nanostructure. Particularly, the peak position of (2 2 0) and (3 1 1) planes was decreased. This decrease in peak position is attributed to the creation of defects or disorders due to the Mn ions in the chromite lattice structure. This inter-site Mn cation migration is responsible for the breaking of long-range cation order and the introduction of defects at both the T-site and O-sublattices site simultaneously. 相似文献
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