Physics of the Solid State最新文献

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Optical and Structural Properties of ZnSe Nanoparticles Obtained by Laser Ablation 激光烧蚀法制备ZnSe纳米粒子的光学和结构性质
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S106378342460211X
M. A. Jafarov, S. A. Jahangirova
{"title":"Optical and Structural Properties of ZnSe Nanoparticles Obtained by Laser Ablation","authors":"M. A. Jafarov,&nbsp;S. A. Jahangirova","doi":"10.1134/S106378342460211X","DOIUrl":"10.1134/S106378342460211X","url":null,"abstract":"<p>We synthesized ZnSe nanoparticles through pulsed laser ablation in liquid (PLAL). Laser ablation was performed using a Nd:YAG laser with a wavelength of 1064 nm, a pulse energy of 135 mJ, and a pulse duration of 10 ns. X-ray diffraction analysis confirmed the formation of hexagonal ZnSe nanocrystals with an average crystallite size of 27.53 nm. Scanning electron microscopy, atomic force microscopy, and energy-dispersive X-ray spectroscopy characterized the particle size, morphology, and stoichiometry of the nanoparticles. Absorption and photoluminescence spectra revealed a bandgap of 3.10 eV and demonstrated excitonic emission in the nanoparticles under excitation by the second harmonic of the laser.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"207 - 213"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation, Characterization, Thermal Stability, Optical, and Dielectric Behavior of Fe3+-Doped Al3+ in Mg–Al Layered Double Hydroxides Containing Nitrates Fe3+掺杂Al3+在含硝酸盐Mg-Al层状双氢氧化物中的制备、表征、热稳定性、光学和介电行为
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S1063783424601590
R. Lahkale, F. Z. Bouragba, W. Elhatimi, K. Ben Zarouala, O. Rhalmi, A. Assekouri, K. Chouni, W. El Kasiti, Y. Messak, E. Sabbar
{"title":"Preparation, Characterization, Thermal Stability, Optical, and Dielectric Behavior of Fe3+-Doped Al3+ in Mg–Al Layered Double Hydroxides Containing Nitrates","authors":"R. Lahkale,&nbsp;F. Z. Bouragba,&nbsp;W. Elhatimi,&nbsp;K. Ben Zarouala,&nbsp;O. Rhalmi,&nbsp;A. Assekouri,&nbsp;K. Chouni,&nbsp;W. El Kasiti,&nbsp;Y. Messak,&nbsp;E. Sabbar","doi":"10.1134/S1063783424601590","DOIUrl":"10.1134/S1063783424601590","url":null,"abstract":"<p>In this work, Fe<sup>3+</sup>-doped Al<sup>3+</sup> in Mg–Al layered double hydroxides (LDHs) containing nitrates were synthesized through the coprecipitation with different molar fractions of Fe<sup>3+</sup> (0, 0.25, 0.5, 0.75, and 1). The LDHs were then subjected to a series of characterization techniques, including X-ray diffraction, Fourier transform infrared, diffuse reflectance spectroscopy and impedance spectroscopy. Thermal stability of LDHs was monitored using X-ray diffraction. It was demonstrated that increasing the iron composition allows for enhancing the process of absorbing light, increasing the refractive index, and inducing a red shift at the absorption edge. In addition, a correlation was found between increased iron composition and a reduction in optical gap energy. However, at high frequencies, the electrical conductivity and dielectric constant increased with decreasing iron content, while the dielectric loss parameters were found to be relatively dependent on both frequency and iron doping.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"225 - 238"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of Effect of Cadmium Source on the Structural, Morphological, Vibrational, and Optical Properties of CdS Window Layers 镉源对CdS窗口层结构、形态、振动和光学性质影响的研究
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S1063783424601796
Sana Hariech, Rihem Mohamed Cherif
{"title":"Study of Effect of Cadmium Source on the Structural, Morphological, Vibrational, and Optical Properties of CdS Window Layers","authors":"Sana Hariech,&nbsp;Rihem Mohamed Cherif","doi":"10.1134/S1063783424601796","DOIUrl":"10.1134/S1063783424601796","url":null,"abstract":"<p>Cadmium sulfide (CdS) thin films hold significant potential for photovoltaic and optoelectronic applications. However, attaining remarkable physicochemical properties remains an important aim. In the present paper, we report this aim by studying the influence of cadmium sources Cd(CH<sub>3</sub>COO)<sub>2</sub>, CdSO<sub>4</sub>, and Cd(NO<sub>3</sub>)<sub>2</sub>, rarely reported in the literature, on these properties. CdS films were synthesized on glass substrates, at 75°C, via chemical bath deposition. XRD analysis of prepared films indicates that the dominant structure of CdS thin films was hexagonal with a (002) preferential orientation in all samples. The lowest thickness (864 nm), highest crystallite size (95.88 nm), lowest deformation (1.04 × 10<sup>‒4</sup>) and lowest density of dislocations (1.08 × 10<sup>‒4</sup> lines × nm<sup>–2</sup>) were found using Cd(CH<sub>3</sub>COO)<sub>2</sub>. Raman spectra showed that the greatest asymmetry of the peak located at 306.42 cm<sup>‒1</sup> corresponding to the fundamental vibrational mode (1LO) and attributed to the Cd‒S chemical bonding, was observed for CdS films prepared from CdSO<sub>4</sub> and Cd(NO<sub>3</sub>)<sub>2</sub>. This result meant that the defects concentration was higher using these two sources than using Cd(CH<sub>3</sub>COO)<sub>2</sub>. Furthermore, the optical results of CdS film prepared from Cd(CH<sub>3</sub>COO)<sub>2</sub> exhibited the largest band gap (2.42 eV), lowest Urbach energy (133.21 meV), and highest transmittance (85%) in the visible wavelengths range (300‒800 nm). The extinction coefficient and refractive index were also affected by the cadmium source. Our findings demonstrated that Cd(CH<sub>3</sub>COO)<sub>2</sub> is the best cadmium source compared to CdSO<sub>4</sub> and Cd(NO<sub>3</sub>)<sub>2</sub> to enhance the physicochemical properties of CdS film and make it perfectly suitable for use as a window layer for photovoltaic cells and optoelectronic devices.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"214 - 224"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic and Optical Properties of Ga2S3 and Its Thin Film Behavior Using the Transfer Matrix Method 利用转移矩阵法研究 Ga2S3 的电子和光学特性及其薄膜行为
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S1063783424602261
F. Y. Ghrici, S. Hiadsi, K. Bekhedda, N. Boukharie, F. Z. Fouddad
{"title":"Electronic and Optical Properties of Ga2S3 and Its Thin Film Behavior Using the Transfer Matrix Method","authors":"F. Y. Ghrici,&nbsp;S. Hiadsi,&nbsp;K. Bekhedda,&nbsp;N. Boukharie,&nbsp;F. Z. Fouddad","doi":"10.1134/S1063783424602261","DOIUrl":"10.1134/S1063783424602261","url":null,"abstract":"<p>In order to simulate the optical behavior of a thin film material at different thicknesses and angles of incidence, first-principles calculations based on density functional theory (DFT) were performed using the pseudo-potential technique. Structural and optical properties were treated using the generalized gradient approximation (GGA), while electronic properties were treated using a hybrid approach (Heyd–Scuseria–Ernzerhof). The data from the optical properties were used as basic parameters to simulate the optical spectrum, reflection, transmission, and absorption of Ga<sub>2</sub>S<sub>3</sub> using the Abeles transfer matrix method. This combination can be used in other research to model single or multilayer systems. Electronic population analysis was included in our study, which provided additional information about the nature of chemical interactions in our material.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"173 - 180"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-Principles Investigation of Electronic, Optical, and Lattice Properties of α-In2Se3 α-In2Se3电子、光学和晶格性质的第一性原理研究
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S1063783424602297
Z. A. Jahangirli, A. F. Talifli, B. H. Mehdiyev, T. O. Bayramova, S. S. Osmanova, R. G. Seidov, J. A. Guliyev
{"title":"First-Principles Investigation of Electronic, Optical, and Lattice Properties of α-In2Se3","authors":"Z. A. Jahangirli,&nbsp;A. F. Talifli,&nbsp;B. H. Mehdiyev,&nbsp;T. O. Bayramova,&nbsp;S. S. Osmanova,&nbsp;R. G. Seidov,&nbsp;J. A. Guliyev","doi":"10.1134/S1063783424602297","DOIUrl":"10.1134/S1063783424602297","url":null,"abstract":"<p>This study presents a combined experimental and theoretical investigation of the electronic and vibrational properties of α-In<sub>2</sub>Se<sub>3</sub>, employing ellipsometric measurements, Raman scattering, and ab initio lattice dynamics calculations. Ellipsometric measurements and ab initio calculations demonstrate that the α‑In<sub>2</sub>Se<sub>3</sub> crystal behaves as an indirect-bandgap semiconductor with an approximate bandgap of 1.0 eV. Analysis of the density of states, projected onto atoms, shows that the valence band maximum primarily arises from the <i>p</i>-states of Se atoms, with a minor contribution from the <i>p</i>-states of In atoms. In contrast, the conduction band minimum mainly consists of the <i>s</i>-states of In atoms and the <i>p</i>-states of Se atoms. By comparing Raman scattering results with ab initio calculations and conducting group-theoretical analysis, we identified the phonon modes of α-In<sub>2</sub>Se<sub>3</sub>. Our study confirms that the <i>R</i>3<i>m</i> symmetry is the correct space group for the α-In<sub>2</sub>Se<sub>3</sub> phase.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"247 - 252"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Confirmation of the Existence of Hybrid Interpolymer Complexes 杂化聚合物间配合物存在的证实
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-03-06 DOI: 10.1134/S1063783424602091
I. Yu. Prosanov
{"title":"Confirmation of the Existence of Hybrid Interpolymer Complexes","authors":"I. Yu. Prosanov","doi":"10.1134/S1063783424602091","DOIUrl":"10.1134/S1063783424602091","url":null,"abstract":"<p>The “iodine test” has been proposed to confirm the formation of a hybrid interpolymer complex of polyvinyl alcohol. This test demonstrates that the inorganic component exhibits an unusual one-dimensional chain polymer structure within the complexes of polyvinyl alcohol with sodium tetraborate, boric acid, and certain zinc and cadmium halides. These findings indicate that hybrid interpolymer complexes constitute a significantly large and novel class of polymeric compounds.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 3","pages":"239 - 241"},"PeriodicalIF":0.9,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143564569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of Structural, Crystallite Size, and Optical Properties of Sol–Gel Synthesized Zinc Oxide Nanoparticles Using XRD and UV-Visible Techniques 用XRD和紫外可见技术研究溶胶-凝胶合成氧化锌纳米颗粒的结构、晶粒尺寸和光学性质
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-02-27 DOI: 10.1134/S1063783424601516
Muzaffar Iqbal Khan, Gambheer Singh Kathait, Majahid Ul Islam, Feroz Ahmad Mir, Ali Ashgar Shah, Ishfaq Ahmed, Pooja Khajuria, Rayees Ahmad Zargar, Trilok Chandra Upadhyay
{"title":"Study of Structural, Crystallite Size, and Optical Properties of Sol–Gel Synthesized Zinc Oxide Nanoparticles Using XRD and UV-Visible Techniques","authors":"Muzaffar Iqbal Khan,&nbsp;Gambheer Singh Kathait,&nbsp;Majahid Ul Islam,&nbsp;Feroz Ahmad Mir,&nbsp;Ali Ashgar Shah,&nbsp;Ishfaq Ahmed,&nbsp;Pooja Khajuria,&nbsp;Rayees Ahmad Zargar,&nbsp;Trilok Chandra Upadhyay","doi":"10.1134/S1063783424601516","DOIUrl":"10.1134/S1063783424601516","url":null,"abstract":"<p>In this paper, we have synthesized zinc oxide (ZnO) nanoparticles using the sol–gel method. Zinc acetate dihydrate <span>({text{Zn(C}}{{{text{H}}}_{3}}{text{C}}{{{text{O}}}_{2}}{{{text{)}}}_{2}}cdot2{{{text{H}}}_{2}}{text{O}})</span>, sodium hydroxide (NaOH) were used as a basic precursors for the synthesis. The synthesized crystalline powder was characterized by X-ray diffraction (XRD). The XRD studies explain that zinc oxide nanoparticles have a single phase with a wurtzite hexagonal structure. The theoretically calculated lattice parameters have obtained using the famous Scherrer equation and agree well accordance with the standard JCPDS card number. Various relevant physical parameters such as micro-strain, stress, energy density, and crystalline size have calculated by using the modified Williamson–Hall (W–H) assuming uniform deformation (UD) model, uniform stress deformation (USD) model and uniform deformation energy density (UDED) model. The root mean square (rms) lattice strain <span>(leftlangle {{{varepsilon }_{{{text{rms}}}}}} rightrangle )</span> theoretically calculated from the interplanar spacing and strain estimated obtained the USD and UDED models are different due to consideration of anisotropic crystal nature. The obtained results shows that the average particle size of zinc oxide nanoparticles from Scherrer’s formula and the W–H method are the best intercorrelated. All the calculated physical parameters from the Willamson–Hall plot are tabulated, compared, and found to match well the value of bulk zinc oxide. Similarly for the synthesized ZnO nanoparticles, the optical properties were analyzed by UV-vis spectroscopy which confirmed the bandgap energy.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 2","pages":"128 - 139"},"PeriodicalIF":0.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143496846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical Design and Transmission Analysis of a One-Dimensional Inhomogeneous Photonic Loop Waveguide Network 一维非均匀光子环路波导网络的理论设计与传输分析
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-02-27 DOI: 10.1134/S106378342460208X
El-Aouni Mimoun, Ben-Ali Youssef, Rahou Zakarea, Bria Driss
{"title":"Theoretical Design and Transmission Analysis of a One-Dimensional Inhomogeneous Photonic Loop Waveguide Network","authors":"El-Aouni Mimoun,&nbsp;Ben-Ali Youssef,&nbsp;Rahou Zakarea,&nbsp;Bria Driss","doi":"10.1134/S106378342460208X","DOIUrl":"10.1134/S106378342460208X","url":null,"abstract":"<p>We present a theoretical design for a photonic structure based on one-dimensional inhomogeneous p-erfect and defect loop waveguide network. The structure is composed of a segment of length <i>d</i><sub>1</sub> (where <i>d</i><sub>1</sub> = <span>(d_{1}^{'} + d_{1}^{{''}})</span>) connected to a loop of lengths <i>d</i><sub>2</sub> and <i>d</i><sub>3</sub> (where <i>d</i><sub>2</sub> = <span>(d_{2}^{'} + d_{2}^{{''}})</span> and <i>d</i><sub>3</sub> = <span>(d_{3}^{'} + d_{3}^{{''}})</span>) and the permittivity of each piece of length <i>d</i><sub><i>i</i></sub> (<i>i</i> = 1, 2, 3) is different. We calculate the dispersion relation and transmission coefficient using the Green function method based on the interface response theory. The perfect loop waveguide generates photonic bandgaps depending on the number of cells and the structure parameters. The insertion of a defect in the structure generates defect modes inside the gaps. These defect modes can be precisely controlled in terms of frequency and transmission rate by tuning the length and permittivity of the defective segment. The proposed structure offers promising potential for the development of advanced photonic filters and other photonic devices.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 2","pages":"91 - 99"},"PeriodicalIF":0.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143496984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ligand Deprotonation and Spin Crossover in Fe(II) Complex Fe(II)配合物中的配体去质子化和自旋交叉
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-02-27 DOI: 10.1134/S1063783424602182
S. Ostrovsky, S. Klokishner
{"title":"Ligand Deprotonation and Spin Crossover in Fe(II) Complex","authors":"S. Ostrovsky,&nbsp;S. Klokishner","doi":"10.1134/S1063783424602182","DOIUrl":"10.1134/S1063783424602182","url":null,"abstract":"<p>The effect of deprotonation of the hydrazine-based ditopic isomeric terpyridine-like ligand on the spin crossover behavior of the Fe(II) complex is studied. The deprotonation is modelled by the appearance of a negative charge on the nitrogen ions from the first coordination sphere of the iron ion. It is demonstrated that depending on the distribution of this negative charge on the nitrogen ions, deprotonation can either prevent or facilitate spin conversion.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 2","pages":"100 - 103"},"PeriodicalIF":0.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143496985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-Principles Study of Pressure-Induced Structural Phase Transitions in BaZrO3 压力诱导BaZrO3结构相变的第一性原理研究
IF 0.9 4区 物理与天体物理
Physics of the Solid State Pub Date : 2025-02-27 DOI: 10.1134/S1063783424601632
Wenxia Feng
{"title":"First-Principles Study of Pressure-Induced Structural Phase Transitions in BaZrO3","authors":"Wenxia Feng","doi":"10.1134/S1063783424601632","DOIUrl":"10.1134/S1063783424601632","url":null,"abstract":"<p>Perovskite BaZrO<sub>3</sub> possesses higher phase stability from room temperature up to its melting point, yet pressure can induce phase transitions. However, detailed theoretical reports on pressure-induced transformations are scarce. We investigated the pressure-induced phase transition, elastic and electronic properties of BaZrO<sub>3</sub> under high pressure using first-principles calculations. The findings reveal that BaZrO<sub>3</sub> undergoes a series of structural transitions with increasing pressure, shifting from a cubic perovskite structure (<span>(Pmbar {3}m)</span>) to an orthorhombic structure (<i>Cmcm</i>), and subsequently to a tetragonal structure (<span>(I4{text{/}}mcm)</span>). These transitions occur at pressures of 3.5 and 20 GPa, respectively. The calculated transition pressure from <i>Cmcm</i> to <span>(I4{text{/}}mcm)</span> structure is consistent well with experimental values, and the predicted <i>Cmcm</i> structure should be further testified by future experimental study. At zero pressure, the mechanical stability of perovskite BaZrO<sub>3</sub> is assessed through elastic constants. Additionally, all stable polymorphs of BaZrO<sub>3</sub> remain insulating nature under high hydrostatic pressure. This investigation provides insight into the complex pressure-induced phase transformations in BaZrO<sub>3</sub> and offers guidance for future experimental investigations and potential applications.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 2","pages":"104 - 110"},"PeriodicalIF":0.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143496872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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