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Real dielectric constant within intra band transition for SrRhO 3 in Figure 9 b has small peaks; the first two of them are centered at 1. By taking only the intra band transition into account as seen in Figure 9 b,d, both the real and imaginary parts of dielectric constant have positive values, which indicates a mix of metallic and semiconducting behavior for the SrRhO 3 compound.

This implies that for metallic compounds inter and intra band transitions must be taken into account.

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Optical conductivity is a quantity depending on the inter band and intra band transitions. In Figure 10 a,b, the real and imaginary parts of conductivity are illustrated for the SrRhO 3 compound, by taking the inter and intra band transition into account; the static real conductivity is high, while it is zero when only intra band transition is taken into account.

The SrRhO 3 has a high n 0 and k 0 with intra and inter band transition, which indicates metallic behavior for the real and imaginary parts of the dielectric. The extinction coefficient depends on the amount of absorption of the photon when it propagates in the material, while the refractive index indicates the phase velocity of the electromagnetic wave. The reflectivity spectra of SrRhO 3 as a function of energy are shown in Figure 13 a.

The static reflectivity of SrRhO 3 within intra and inter transition is 0. The reflectivity of SrRhO 3 in the low energy region goes down as the incident light energy increases, while it increases in the high energy region—the far ultraviolet region FUV. The absorption coefficient spectra of SrRhO 3 is plotted in Figure 13 b, absorption spectra, as shown, begins at the early beginning and increases as the incident photon energy increases with some peaks along the spectrum. The observed peaks in the spectra related to electron transitions from conduction to valence bands, sharp peaks in the absorption spectrum may be accordance with transitions between valance and conduction band inter band transitions that can be considerably far from each other.

The energy loss spectrum of SrRhO 3 is depicted in Figure 13 c. We observe some peaks, the highest peaks are related to the plasma frequency [ 50 ]. From these Figures, the plasma frequency of SrRhO 3 occurs at Figure 14 a,b displays the calculated real and imaginary parts of the dielectric function for the SrZrO 3 compound for a radiation up to 14 eV. The main peak in the absorptive spectra is positioned at about 7. The behavior with the high dielectric constant makes SrZrO 3 a possible useful candidate for manufacturing high capacitors [ 51 ].

In Figure 15 a,b, the real and imaginary parts of conductivity are illustrated for SrZrO 3 , respectively. It can be seen from Figure 15 a, that the real part of conductivity starts to have considerable values at about 4. From the conductivity and imaginary part of the dielectric function spectrums Figure 14 b , it is shown that both of them start to have a considerable value from approximately the same value.

The conductivity increases as the material becomes more photon energy absorbent. One can remark that the extinction coefficient of SrZrO 3 starts to have considerable value at 4. Some peaks are presented along the spectrum, these peaks are related to the electrons transitions from valence to conduction bands. It is clearly seen that the extinction coefficient and the imaginary part of the epsilon vary in the same way. The static value of the refractive index n 0 in Figure 16 b for the SrZrO 3 compound is 1.

Reflectivity, energy loss and absorption functions are illustrated in Figure 17 a—c, respectively. The static reflectivity of SrZrO 3 is about 0. Energy loss and absorption functions are seen in Figure 17 b,c; both of them quietly behave in the same way. Both absorption and energy loss for SrZrO3 begin at about 4. The SrZrO 3 is a good absorbent compound, but not in the low energy region; it is good absorbent in the far ultraviolet region, as it shows metallic behavior in the high energy region.

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The lattice parameter is found to be in good agreement with experimental and theoretical results. The optical properties such as dielectric constant, absorption coefficient, reflectivity coefficient, refractive index, optical conductivity and energy loss function were investigated in the energy range 0—14 eV. According to the dielectric constant, SrZrO 3 has a large static dielectric constant which may make it promising as a good dielectric material; while SrRhO 3 has a negative real dielectric constant which indicates a metallic behavior.

It would be interesting to make detailed measurements of the transport and thermodynamic properties of SrRhO 3 under applied fields looking for metamagnetic behavior and non-Fermi-liquid scalings. Conceptualization, M. The funders had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, and in the decision to publish the results. National Center for Biotechnology Information , U.

Journal List Materials Basel v. Materials Basel. Published online Oct Areej M.

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Ahmad A. Khaled F. Author information Article notes Copyright and License information Disclaimer. Received Sep 1; Accepted Oct This article has been cited by other articles in PMC. Introduction Perovskite structure solids are of great interest in materials science due to their simple crystal structure and their different unique properties such as ferromagnetism, ferroelectricity, superconductivity, thermoelectricity and colossal magneto resistance [ 1 ]. Results and Discussions 3.

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Figure 1. Figure 2. Electronic Properties In this section, we study the electronic properties of SrRhO 3 and SrZrO 3 via calculating the energy band structure and density of states. Figure 3. Figure 4. Figure 5. Figure 6. Figure 7. Figure 8. Elastic Properties In this subsection, we turn our attention to study the mechanical properties of SrRhO 3 and SrZrO 3 via calculating their elastic constants. Optical Properties Since the investigated compounds have cubic symmetry, we need to calculate only one dielectric tensor component to completely characterize their linear optical properties.

Figure 9. Figure Author Contributions Conceptualization, M. Funding This research received no external funding. Conflicts of Interest The funders had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, and in the decision to publish the results. References 1. Bouadjemi B. Half-metallic ferromagnetism in PrMnO 3 perovskite from first principles calculations.

Solid State Commun. Rahaman M. Yamaura K. Electronic properties of the novel 4d metallic oxide SrRhO3. B Phys. Saha S. Structural and optical properties of paraelectric SrTiO 3. Johnsson M.

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Crystallography and chemistry of perovskites. Handbook of Magnetism and Advanced Magnetic Materials. Pena M. Chemical structures and performance of perovskite oxides. Ghebouli B. Sakhya A. Indian J. Pure Appl. Van Roosmalen J. On the structure of SrZrO 3. Solid State Chem. Boudali A.

Electronic and Optical Properties of d-Band Perovskites

First-principles study of structural, elastic, electronic, and thermal properties of SrTiO 3 perovskite cubic. Blaha P. Vienne University of Technology; Vienna, Austria: Daga A. Ali M. The structural, elastic, electronic and optical properties of cubic perovskite SRVO 3 compound: An ab initio study. Materials Studio 8. Shende R. Strontium zirconate and strontium titanate ceramics for high-voltage applications: Synthesis, processing, and dielectric properties.

Singh D. Prospects for quantum criticality in perovskite SrRhO 3. Full-potential, linearized augmented plane wave programs for crystalline systems.

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Monkhorst H. Special points for Brillouin-zone integrations. Perdew J. Generalized gradient approximation made simple. Becke A. A simple effective potential for exchange. Murnaghan F. The compressibility of media under extreme pressures. Lee Y. Smith A. Some mixed metal oxides of perovskite structure. Acta Crystallogr. Ligny D. Mete A. Electronic and structural properties of a 4 d perovskite: Cubic phase of SrZrO 3. Bader R. Atoms in Molecules: A Quantum Theory. Current Journals. Archive Journals. All Journals.

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Issue 12, Previous Article Next Article. From the journal: Nanoscale. This article is part of the themed collection: Perovskites at the nanoscale: from fundamentals to applications. This article is Open Access. Please wait while we load your content Something went wrong. Try again? Cited by. Back to tab navigation Download options Please wait Article type: Paper. DOI: Author version available: Download author version PDF.

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