Physics of the Solid State最新文献_第7页

Electronic Structure, Nonlinear Optical Response, and Non-Covalent Interactions in Bi-(2-Amino-5-Methylpyridinium) Hexachlorostannate: Experimental and DFT Investigation 六氯锡酸双（2-氨基-5-甲基吡啶）的电子结构、非线性光学响应和非共价相互作用：实验和DFT研究

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425604291

Zohra Douaa Benyahlou, Mohammed Hadj Mortada Belhachemi, Abderrazek Oueslati, Ömer Tamer, Salem Yahiaoui, Mansour Azayez, Youcef Megrouss, Sidahmed Kaas, Abdelkader Chouaih, Yusuf Atalay

{"title":"Electronic Structure, Nonlinear Optical Response, and Non-Covalent Interactions in Bi-(2-Amino-5-Methylpyridinium) Hexachlorostannate: Experimental and DFT Investigation","authors":"Zohra Douaa Benyahlou, Mohammed Hadj Mortada Belhachemi, Abderrazek Oueslati, Ömer Tamer, Salem Yahiaoui, Mansour Azayez, Youcef Megrouss, Sidahmed Kaas, Abdelkader Chouaih, Yusuf Atalay","doi":"10.1134/S1063783425604291","DOIUrl":"10.1134/S1063783425604291","url":null,"abstract":"This work presents an experimental and theoretical study of an aromatic nitrogen-containing ligand and its halotin complex, aiming to link molecular structure, interactions and nonlinear optical (NLO) properties. The geometries obtained from X-ray diffraction and DFT calculations are consistent, and the UV‑visible spectra reveal mainly intra-ligand transitions in the ultraviolet. Electronic analysis shows a lower HOMO–LUMO gap for the ligand than for the complex, as well as anisotropic polarisation associated with σ holes along the Sn–Cl bond. Reactivity descriptors indicate increased electronegativity, hardness and electrophilicity for the complex. The study of non-covalent interactions highlights the predominance of van der Waals forces, with some localized attractive interactions. In terms of NLO, the ligand exhibits higher first-order hyperpolarizability (β0), while the complex is characterised by enhanced average polarizability (α) and second-order hyperpolarizability (γ), as well as increased dynamic response at 532 nm. Together, these findings provide avenues for the design of organic-inorganic hybrid materials suitable for second- and third-order optical applications.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"449 - 463"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968158","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

Thermal and Third Order Nonlinear Optical Properties of Ammonium Sulfate Doped LALTA Crystal 硫酸铵掺杂LALTA晶体的热学和三阶非线性光学性质

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425604084

K. Jeyapappa

引用次数: 0

Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film 加工温度和氧化锌层对多晶硅薄膜光电和能效性能的影响

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425601924

M. Aruna, N. Nagabhooshanam, Pragati Gajbhiye, Shivakrishna Dasi, B. Angel, L. Divakara Rao, Ramya Maranan, T. Thirugnanasambandham, S. Sathiyamurthy

{"title":"Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film","authors":"M. Aruna, N. Nagabhooshanam, Pragati Gajbhiye, Shivakrishna Dasi, B. Angel, L. Divakara Rao, Ramya Maranan, T. Thirugnanasambandham, S. Sathiyamurthy","doi":"10.1134/S1063783425601924","DOIUrl":"10.1134/S1063783425601924","url":null,"abstract":"Polycrystalline silicon (p-Si) is highly valued for its cost-effectiveness, abundant availability, favourable optoelectronic properties, and mechanical stability. This paper presents an in-depth study of the formation and characteristics of polycrystalline silicon (p-Si) layered with zinc oxide (ZnO) via the thermal evaporation route at varying annealed temperatures (200, 300, 400, and 500°C). The study reveals significant findings on how temperature variations during the thermal evaporation process influence the structural, optical, and electrical properties of the p-Si/ZnO layered structure. The scanning electron microstructure (SEM) and X-ray diffraction analysis reveal a better-defined structure, and their peaks conform to their doping level. The findings suggest that higher deposition temperatures enhance structural, electrical, and optical properties. With the influences of high processing temperature, the doped p-Si/ZnO layer showed improved transmittance (60%), better optical band gap (1.67 eV), and quantum (energy) efficiency of 85%. An optimum behaviour of the p-Si/ZnO layer processed at 500°C is recommended for solar cell applications.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"437 - 448"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968116","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

Investigation of Structural, Optical, and Magnetic Properties of Mn–Zn–Fe, Ni–Zn–Fe, and Cu–Zn–Fe Spinel Oxides Mn-Zn-Fe、Ni-Zn-Fe和Cu-Zn-Fe尖晶石氧化物的结构、光学和磁性研究

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425604357

Thanit Tangcharoen

{"title":"Investigation of Structural, Optical, and Magnetic Properties of Mn–Zn–Fe, Ni–Zn–Fe, and Cu–Zn–Fe Spinel Oxides","authors":"Thanit Tangcharoen","doi":"10.1134/S1063783425604357","DOIUrl":"10.1134/S1063783425604357","url":null,"abstract":"This study examines various spinel oxide powders, including manganese–zinc–iron (Mn–Zn–Fe), nickel–zinc–iron (Ni–Zn–Fe), and copper–zinc–iron (Cu–Zn–Fe). The powder synthesis is performed using the sol-gel auto combustion method, while diethanolamine (DEA) serves as the fuel. The resulting calcined samples are then characterized, using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV-visible diffuse reflectance spectroscopy (UV‑DRS), and vibrating sample magnetometry (VSM) to determine the phase formation, morphology, particle size, optical properties, and magnetic behaviors respectively. XRD analysis revealed that the various spinel oxide powders which contained different levels of manganese, nickel, and copper, had a major spinel phase along with trace amounts of bixbyite, tenorite, wurtzite, rock salt, and hematite. Those samples based on nickel and copper demonstrated superior absorption levels when compared to samples with manganese according to the visible and infrared spectra in the UV-DRS analysis. In each of the powders, the bandgap energy (Eg) measured from 1.80 to 2.38 eV, while VSM data indicated the presence of an S-shaped curve which represented ferrimagnetism. The samples of Cu–Zn–Fe and Ni–Cu–Zn exhibit greater improvement in terms of saturation magnetization than the sample of Mn–Zn–Fe. It is possible to account for the variation in the magneton number through the application of the collinear spin ordering model, at the same time taking into consideration the translocation of divalent and trivalent ions between sublattices.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"472 - 481"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968156","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 on Structural, Magnetic, Dynamical, and Mechanical Properties of the All-d Transition Metal Fe2ZrPt Full-Heusler Alloys 全d过渡金属Fe2ZrPt全heusler合金结构、磁性、动力学和力学性能的第一性原理研究

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425604321

Ruichen Xu, Guoliang Yu, Xinxin Zhang, Taimin Cheng

{"title":"First-Principles Study on Structural, Magnetic, Dynamical, and Mechanical Properties of the All-d Transition Metal Fe2ZrPt Full-Heusler Alloys","authors":"Ruichen Xu, Guoliang Yu, Xinxin Zhang, Taimin Cheng","doi":"10.1134/S1063783425604321","DOIUrl":"10.1134/S1063783425604321","url":null,"abstract":"Heusler alloys are pivotal for functional materials, yet the all-d transition metal Fe2ZrPt full-Heusler alloy remains rarely studied. Herein, first-principles calculations are employed to systematically explore the structural, thermodynamic, lattice dynamical, mechanical, magnetic, and electronic properties of Fe2ZrPt alloy with Fm(bar {3})m and F(bar {4})3m structures. The structural stability is confirmed by the formation enthalpy, phonon spectrum and elastic constants. The F(bar {4})3m structure shows superior ductility and the Fm(bar {3})m structure exhibits stronger shear resistance and higher elastic anisotropy. The magnetism of systems primarily originates from Fe atoms, with local atomic environments significantly influencing the magnetic moments. The origin of ferromagnetism in Fe atoms, as well as the difference in magnetic moments among Fe atoms in the F(bar {4})3m structure, is analyzed via the electronic density of states. These findings provide comprehensive insights into the multi-property characteristics of Fe2ZrPt full-Heusler alloy.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"413 - 421"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968155","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

Size-Dependent Cohesive Energy and Thermal Properties of Graphene: A Two-Dimensional Cohesive Energy Framework 石墨烯的尺寸依赖性内聚能和热性质：二维内聚能框架

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425604400

Rawaa Esam, Sundus Alzuhairi, Omar M. Dawood

{"title":"Size-Dependent Cohesive Energy and Thermal Properties of Graphene: A Two-Dimensional Cohesive Energy Framework","authors":"Rawaa Esam, Sundus Alzuhairi, Omar M. Dawood","doi":"10.1134/S1063783425604400","DOIUrl":"10.1134/S1063783425604400","url":null,"abstract":"Graphene has an extraordinarily high thermal conductivity which is dictated by the long-wavelength acoustic phonon and dimensional confinement effects. Traditional descriptions using molecular dynamics and Boltzmann transport theory can model size and temperature scaling, but require detailed phonon dispersions and mode-resolved lifetimes as inputs. Here we introduce a cohesive-energy-based transport formalism that provides a direct energetic-to-thermal mapping in finite graphene nanostructures. Beginning with cohesive-energy renormalization with edge atoms, we obtain the respective change in elastic stiffness, acoustic phonon velocity, Debye temperature, intrinsic mean free path, lattice thermal conductivity in a single, analytical form. The resulting closed-form expression captures length-dependent logarithmic scaling, width-induced saturation, chirality-dependent anisotropy, and temperature-induced Umklapp suppression without solving the complete phonon Boltzmann equation. The model shows quantitative consistency with representative experimental and theoretical data and offers a physically transparent, reduced-order description of ballistic-to-diffusive transport crossover in two-dimensional systems. This energetic renormalization methodology bridges the gap between atomistic stability and continuum heat conduction and provides a scalable model to study thermal transport in graphene-based nanostructures.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"464 - 471"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968194","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

Probing the Electronic Properties, Charge Polarization, and Quantum Capacitance of Novel Janus ScMCO2 (M = Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf, Ta, W) MXenes as Supercapacitor Electrodes 新型Janus ScMCO2 (M = Ti， V, Cr, Mn, Fe， Y, Zr, Nb, Mo, Lu, Hf, Ta， W) MXenes作为超级电容器电极的电子特性、电荷极化和量子电容探测

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-05-20 DOI: 10.1134/S1063783425603741

Rui-Wen Yan, Xiao-Hong Li, Hong-Ling Cui

{"title":"Probing the Electronic Properties, Charge Polarization, and Quantum Capacitance of Novel Janus ScMCO2 (M = Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf, Ta, W) MXenes as Supercapacitor Electrodes","authors":"Rui-Wen Yan, Xiao-Hong Li, Hong-Ling Cui","doi":"10.1134/S1063783425603741","DOIUrl":"10.1134/S1063783425603741","url":null,"abstract":"Janus two-dimensional (2D) materials have superior properties for their broken symmetry. Herein, the electronic properties, charge polarization, quantum capacitance of Janus ScMCO2 (M = Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf, Ta, W) MXenes are studied by density functional theory (DFT). The broken symmetry in Janus systems induces the appearance of internal electric field (Ein). The Ein in Janus ScMCO2 (M = Ti, Cr, Y, Lu) MXenes are all larger than 0.10 eV/Å, and the positive Ein for all systems indicates that the direction of Ein is from ScO to MO layers. ScZrCO2 and ScHfCO2 are indirect magnetic semiconductors with the magnetic moments (MMs) of 1.0 μB. ScCrCO2, ScMnCO2, and ScFeCO2 have strong magnetism with MMs of 3.0, 3.60, and 2.32 μB, which are mainly from M atoms. ScMCO2 (M = Mn, Ti, V) are anode materials. Other systems are considered as cathode materials in aqueous system.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 5","pages":"401 - 412"},"PeriodicalIF":1.8,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147968154","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

Lattice Vibrational Analysis of Columbite-Type NiV2O6 铌型NiV2O6的晶格振动分析

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425603467

Rachana Gaur, Ruby Jindal, Archana Tripathi, Aparna Shekhar, Naveen Kumar

{"title":"Lattice Vibrational Analysis of Columbite-Type NiV2O6","authors":"Rachana Gaur, Ruby Jindal, Archana Tripathi, Aparna Shekhar, Naveen Kumar","doi":"10.1134/S1063783425603467","DOIUrl":"10.1134/S1063783425603467","url":null,"abstract":"The Raman and infrared (IR) active phonon modes of the columbite-type oxide NiV2O6 (AB2O6) have been studied using Wilson’s GF matrix method. This analysis was carried out for NiV2O6, which crystallizes in the orthorhombic Pbcn space group and belongs to the (D_{{2h~}}^{{14}}) point group symmetry. The measurements of the zone center vibrational modes have been done with ten stretching and eight bending short range force constants. Theoretical assignments of optical vibrational modes for NiV2O6 in the Pbcn phase are reported here for the first time. The calculated optical vibrational modes for the compound NiV2O6 have been assigned appropriately and in agreement with the vibrational modes previously reported. The calculated phonon frequencies show excellent agreement with experimentally observed Raman spectra, confirming the validity and robustness of the GF matrix method. For each normal mode of the Columbite NiV2O6 the analysis of potential energy distribution (PED) has been done to analyze the significant impact of short-range force constants on different vibrational modes.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"388 - 400"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665780","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

Polymer/Semiconductor Structure for Recording X-Ray Images and Holographic Gratings in the Visible Spectral Region 用于记录x射线图像的聚合物/半导体结构和可见光谱区的全息光栅

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425604266

A. Chirita

引用次数: 0

DFT Study of Ca2NaXO6 (X = Cl or Br) Double Perovskites: Structural, Electronic, Mechanical, Thermoelectric, and Optical Properties Ca2NaXO6 （X = Cl或Br）双钙钛矿的DFT研究：结构、电子、机械、热电和光学性质

IF 1.8 4区物理与天体物理

Physics of the Solid State Pub Date : 2026-04-13 DOI: 10.1134/S1063783425602978

Wissem Gouasmia, Djamel Boudjaadar, Faycal Oumelaz, Ouarda Nemiri, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur

{"title":"DFT Study of Ca2NaXO6 (X = Cl or Br) Double Perovskites: Structural, Electronic, Mechanical, Thermoelectric, and Optical Properties","authors":"Wissem Gouasmia, Djamel Boudjaadar, Faycal Oumelaz, Ouarda Nemiri, Akila Boumaza, Rabab Benredouane, Şule Uğur, A. K. Kushwaha, Gökay Uğur","doi":"10.1134/S1063783425602978","DOIUrl":"10.1134/S1063783425602978","url":null,"abstract":"First-principles calculations (FP-LAPW, WIEN2k) were used to investigate the double perovskites Ca2NaXO6 (X = Cl, Br). Geometry optimization yields the cubic (Fmbar {3}m) structure (no. 225) with a = 7.4693 Å (Cl) and a = 7.6236 Å (Br), indicating thermodynamic stability. Elastic constants satisfy the Born’s mechanical stability criteria, with high resistance to compression and shear; indicators (Pugh’s and Poisson’s ratios, Cauchy’s pressure) point to high hardness and intrinsic brittleness. Zener/percentage anisotropy show mild elastic anisotropy for Ca2NaClO6 (bulk modulus essentially isotropic) and near‑isotropy for Ca2NaBrO6. KTB‑mBJ band structures reveal direct Γ–Γ gaps of 1.75 eV (Cl) and 2.21 eV (Br), corresponding to absorption edges at 709 and 561 nm, respectively. Optical spectra exhibit strong ultraviolet absorption consistent with O‑2p → (Ca‑d, X‑p) transitions. Boltzmann transport (constant relaxation time, τ = 1 × 10‒14 s) combined with a Slack‑model lattice term gives temperature‑rising power factor and ZT ≈ 0.74 at 1000 K for both halides, benchmark‑consistent with published Sr‑halide and iodide analogues. Together, the direct visible‑edge gaps, UV selectivity, and stable high‑T thermoelectric performance identify Ca2NaClO6 and Ca2NaBrO6 as multifunctional energy materials spanning UV‑optoelectronic filtering/detection and high‑temperature waste‑heat harvesting.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"68 4","pages":"320 - 336"},"PeriodicalIF":1.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147665783","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