Physics of the Solid State最新文献_第4页

A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction 掺钛 Ca(Hf1-xTix)S3 合金的全面第一性原理研究：哈伯德校正对电子结构和稳定性的影响

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-11-01 DOI: 10.1134/S1063783424600894

Mulugetta Duressa Kassa

{"title":"A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction","authors":"Mulugetta Duressa Kassa","doi":"10.1134/S1063783424600894","DOIUrl":"10.1134/S1063783424600894","url":null,"abstract":"This study investigates the potential of Ca(Hf1–xTix)S3 chalcogenide perovskite alloys (orthorhombic phase) for optoelectronic applications. Density functional theory (DFT) calculations explore the influence of titanium (Ti) doping (x = 0, 0.25, 0.50, 0.75, 1.00) on the material’s structural, thermodynamic, electronic, and optical properties. The calculations confirm the structural and thermodynamic stability of the alloys through tolerance factor and formation energy calculations. Interestingly, Ti doping is found to influence the bulk modulus and its derivative, affecting the material’s compressibility and hardness. A crucial finding is the decrease in bandgap with increasing Ti concentration, falling within the optimal range for efficient light absorption (1.0–1.6 eV). This suggests that Ti doping can enhance the optoelectronic properties of Ca(Hf1–xTix)S3. Furthermore, all studied compositions (x = 0, 0.25, 0.50, 0.75, 1.00) exhibit favorable light absorption across the visible to ultraviolet spectrum, making them promising candidates for solar cells and other optoelectronic devices.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 10","pages":"387 - 398"},"PeriodicalIF":0.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565757","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

Low-Temperature Electrical Conductivity in Mn-Doped Bi0.9Sb0.1 Solid Solutions 掺锰 Bi0.9Sb0.1 固溶体的低温导电性

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-11-01 DOI: 10.1134/S1063783424601358

A. I. Najafov, T. G. Mammadov, Kh. V. Aliguliyeva, S. Sh. Gahramanov, V. B. Aliyeva, V. N. Zverev, N. A. Abdullayev

{"title":"Low-Temperature Electrical Conductivity in Mn-Doped Bi0.9Sb0.1 Solid Solutions","authors":"A. I. Najafov, T. G. Mammadov, Kh. V. Aliguliyeva, S. Sh. Gahramanov, V. B. Aliyeva, V. N. Zverev, N. A. Abdullayev","doi":"10.1134/S1063783424601358","DOIUrl":"10.1134/S1063783424601358","url":null,"abstract":"The temperature dependence of the specific electrical resistance of the semiconductor single-crystal Bi0.9Sb0.1 solid solution doped with 1% Mn is shown to have, with a decrease in temperature, the activation character of the band electrical conductivity with the activation energy 10 meV that is changed at temperatures below 20 K for the “metallic” character determined by the electrical conductivity (EC) over the impurity band. The activation EC in single-crystal Bi0.9Sb0.1 solid solutions doped with 3% Mn is revealed to disappear and the “metallic” character of EC is observed over entire temperature range under study 5‒300 K with a peculiarity at low temperatures near 25 K reacting on external magnetic fields. It is assumed that, at high concentrations of doping with Mn atoms, a wide impurity band appears overlapping the whole forbidden band, and the observed peculiarities are related to spin fluctuations that take plays when ordering spins of magnetic Mn atoms. The mobility and the charge carrier concentration are evaluated.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 10","pages":"399 - 407"},"PeriodicalIF":0.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565827","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 Structural, Electronic, Magnetic, and Thermodynamic Properties of Tetrataenite L10-FeNi Alloy 四钛铁矿 L10-FeNi 合金的结构、电子、磁性和热力学性质的第一原理研究

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-11-01 DOI: 10.1134/S1063783424601115

Z. Zine, N. Meftah

{"title":"First-Principles Study of Structural, Electronic, Magnetic, and Thermodynamic Properties of Tetrataenite L10-FeNi Alloy","authors":"Z. Zine, N. Meftah","doi":"10.1134/S1063783424601115","DOIUrl":"10.1134/S1063783424601115","url":null,"abstract":"Iron–nickel alloys have received substantial interest because of their exceptional properties and diverse applications in technology and industry. In order to investigate their possible applications, the current research explored the structural, electronic, magnetic, and thermodynamic characteristics of tetrataenite L({{1}_{0}})-FeNi alloy through a first-principles approach. The computations were carried out utilizing the density functional theory’s full-potential linearized augmented plane wave. For the electronic exchange-correlation function, we employed the generalized gradient approximation (GGA) and GGA+U (Hubbard potential). The computed lattice parameter and bulk moduli for tetrataenite L({{1}_{0}})-FeNi exhibit excellent accord with previously reported data. The formation energy was calculated to be –0.18 eV/f.u. which confirming the structural stability of tetrataenite. The electronic structure revealed that the 3d orbitals of Ni and Fe are major elemental states that contribute to the metallic characteristics of the body-centered tetragonal (bct) L({{1}_{0}})-FeNi. Meanwhile, the thermodynamic characters are investigated using the quasi-harmonic Debye mode. The thermal expansion coefficient and the heat capacities are affected simultaneously by the pressure and temperature.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 10","pages":"416 - 423"},"PeriodicalIF":0.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142565872","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

Raman Evidence for Pressure-Induced Phase Transition in Barium Carbonate 碳酸钡中压力诱导相变的拉曼证据

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424600985

Jizhen Hui, Anwar Hushur, Amat Hasan

{"title":"Raman Evidence for Pressure-Induced Phase Transition in Barium Carbonate","authors":"Jizhen Hui, Anwar Hushur, Amat Hasan","doi":"10.1134/S1063783424600985","DOIUrl":"10.1134/S1063783424600985","url":null,"abstract":"Raman scattering experiments were performed on barium carbonate at ambient temperature and high pressure within a hydrostatic environment, employing liquid nitrogen as the pressure-transmitting medium. This approach allowed for the investigation of hydrostatic pressure effects on the barium carbonate structure. Previous studies suggest that the stability threshold of the orthorhombic barium carbonate structure lies around 8 GPa. At pressures ranging from 8 to 10 GPa, the material exhibited a mixed phase. Upon reaching 10 GPa, the orthorhombic structure of barium carbonate vanished, giving way to a transformation into the trigonal phase. The phase transition significantly impacted the intensity of the Raman spectra, in-dicating an influence on the electronic structure, notably causing the electron cloud to rearrange and the bond character to alter. The re-emergence of the orthorhombic phase at a reduced pressure of 5.3 GPa und-erscored the pronounced hysteresis phenomena associated with the phase transition of barium carbonate. We determined that, while this phase transition is reversible upon pressure release, it is accompanied by persistent characteristic peaks of the trigonal phase, suggesting incomplete transformation back to the orthorhombic phase during decompression, with the residual proportion of the trigonal phase constituting approximately 12%.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 9","pages":"318 - 326"},"PeriodicalIF":0.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409539","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

Analysis of Copper (II) Mixed Ligand Complexes Using Extended X-ray Absorption Fine Structure Data 利用扩展 X 射线吸收精细结构数据分析铜 (II) 混合配体配合物

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424600870

Sudhir Sawasiya, Pramod Kumar Malviya

{"title":"Analysis of Copper (II) Mixed Ligand Complexes Using Extended X-ray Absorption Fine Structure Data","authors":"Sudhir Sawasiya, Pramod Kumar Malviya","doi":"10.1134/S1063783424600870","DOIUrl":"10.1134/S1063783424600870","url":null,"abstract":"X-ray absorption fine structure (XAFS) has been studied at the K-edge of copper in copper(II) complexes: Cu(L1)2Cl2·2H2O (1), Cu(L2)2SO4·5H2O (2), Cu(L3)2SO4·5H2O (3) and Cu(L4)2SO4·5H2O (4), where L1 = salicylaldehyde benzoyl hydrazine (SBH), L2 = 5-nitro SBH, L3 = 5-methyl SBH, and L4 = 5‑bromo SBH. Cu K-Edge EXAFS beamline (BL-09) at 2.5 GeV established at Indus-2, RRCAT, Indore, India, was used to describe the data. Using the published crystal structures of each of these complexes, theoretical models have been created individually. Coordination numbers and bond length are among the characteristics of the structural that have been identified by fitting these theoretical models to the corresponding experimental EXAFS data. The first peak’s position in the Fourier transform, as well as the graphical technique of Levy, Lytle, and L.S.S., provide the value of the first shell bond length. The bond lengths of the complexes in study have been experimentally determined using the Levy, Lytle, and L.S.S. approach. These approaches’ outcomes have been compared to those of a theoretical approach.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 9","pages":"341 - 348"},"PeriodicalIF":0.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409537","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

Overview on Spinel Oxides: Synthesis and Applications in Various Fields 尖晶石氧化物概述：合成及在各领域的应用

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424601073

Davuluri Srikala, S. D. Kaushik, Maya Verma

引用次数: 0

Oxide Coated Noble Metal Nanoparticles in Biosensors: Analytical Modeling and Discrete Dipole Approximation Method 生物传感器中的氧化物涂层贵金属纳米粒子：分析建模和离散偶极近似法

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424600833

Adil Bouhadiche, Soulef Benghorieb

{"title":"Oxide Coated Noble Metal Nanoparticles in Biosensors: Analytical Modeling and Discrete Dipole Approximation Method","authors":"Adil Bouhadiche, Soulef Benghorieb","doi":"10.1134/S1063783424600833","DOIUrl":"10.1134/S1063783424600833","url":null,"abstract":"Noble metal nanoparticles (NMNPs), such as gold and silver, have been studied extensively in various fields in science and technology due to their peculiar properties, including high stability, easy chemical synthesis, tuneable surface functionalization and plasmonic property. Researchers have used them to fabricate biosensors. Indeed, biosensors have received a lot of attention because they enable the production of small, portable devices. The biosensor industry has grown; design attempts to improve and strengthen their detection characteristics and reduce their volumes. Enzymes are generally used to provide high selectivity and sensitivity; however, their short shelf life becomes a major drawback. Scientists have tried to find other materials to replace enzymes; having long-term stability and suitability for biosensors. Nanoparticles and metal oxides substituting enzymes in sensing devices represent the best candidate to achieve high selectivity and sensitivity. Herein, coated noble metal nanoparticles of various shapes and sizes, including nanospheres, nanowires, nanocubes and nanocylinders, are dispersed in surrounding media with different refractive indices to study, via the discrete dipole approximation (DDA) method, the response of their surface plasmon peaks. For this, a simulation model is proposed for the calculations of the plasmonic properties of the considered NPs, and analytical formulas are presented. The refractive index sensitivities (RISs) have been found to depend on the shape, size, core material, shell thickness and shell composition of the nanoparticles. LSPR sensors based on gold nanoparticles (AuNPs) exhibit the lowest RISs compared to the Ag and Al based nanosensors with a value of 93.33 nm/RIU (Ag) > 46 nm/RIU (Al) > 26 nm/RIU (Au), X = 5 nm. Numerical data clearly explain why silver is the plasmon material of choice for sensing applications.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 9","pages":"299 - 312"},"PeriodicalIF":0.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409533","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

Near-Infrared Emission in Na5Y(WO4)4:Nd3+ Na5Y(WO4)4:Nd3+ 中的近红外发射

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424601188

Ashvini Pusdekar, N. S. Ugemuge, R. A. Nafdey, S. V. Moharil

引用次数: 0

Thermodynamic and Magnetic Properties of Heavy Fermion UTe2 Superconductor 重费米子UTe2 超导体的热力学和磁学特性

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424600729

Habtamu Anagaw, Gebregziabher Kahsay, Tamiru Negussie

{"title":"Thermodynamic and Magnetic Properties of Heavy Fermion UTe2 Superconductor","authors":"Habtamu Anagaw, Gebregziabher Kahsay, Tamiru Negussie","doi":"10.1134/S1063783424600729","DOIUrl":"10.1134/S1063783424600729","url":null,"abstract":"In the current study, the density of state, condensation energy, specific heat, and magnetization in a spin triplet superconductor UTe2 have been theoretically investigated. By utilizing the retarded double-time temperature-dependent Green’s function formalism and constructing a model Hamiltonian for the system, we derived expressions for the aforementioned parameters. MATLAB scripts were used to plot the phase diagrams. From the phase diagrams, we observed that the density of state of superconducting electron increases with excitation energy, reaching a maximum at the superconducting gap. Beyond this point, it decreases until it equals the normal state density. Condensation energy decreases with temperature, reaching a minimum at the superconducting transition temperature (TC). However, it increases with TC and eventually becomes zero, indicating that the superconducting and normal state energies are equal. Furhermore, specific heat increases with temperature, exhibiting a maximum at TC followed by a jump, characteristic of a second-order phase transition from the superconducting to the normal state. Both itinerant and localized electron magnetization decrease with temperature, vanishing at TC = 1.6 K and magnetic phase transition temperature T = 2 K, respectively, signifying a ferromagnetic to paramagnetic transition. Our findings align well with previous research.","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"66 9","pages":"349 - 363"},"PeriodicalIF":0.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409536","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

Modeling the Size Dependence of Specific Heat Capacity and Thermal Expansion Coefficient of Metallic Nanocrystals 金属纳米晶体比热容和热膨胀系数的尺寸依赖性建模

IF 0.9 4区物理与天体物理

Physics of the Solid State Pub Date : 2024-10-02 DOI: 10.1134/S1063783424600808

Hongchao Sheng, Beibei Xiao, Xiaobao Jiang

引用次数: 0