Advances in Condensed Matter Physics最新文献_第2页

Structural, Electronic, Dynamic, and Optical Properties of 2D Monolayer Tungsten Telluride (2H-WTe2) under Small Biaxial Strain Using Density Functional Theory (DFT and DFT + U) 基于密度泛函理论(DFT和DFT + U)的小双轴应变下二维单层碲化钨(2H-WTe2)的结构、电子、动态和光学性质

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-11-23 DOI: 10.1155/2023/3179210

Mulugeta Woldesenbet, Nebiyu Debelo, Menberu Woldemariam

{"title":"Structural, Electronic, Dynamic, and Optical Properties of 2D Monolayer Tungsten Telluride (2H-WTe2) under Small Biaxial Strain Using Density Functional Theory (DFT and DFT + U)","authors":"Mulugeta Woldesenbet, Nebiyu Debelo, Menberu Woldemariam","doi":"10.1155/2023/3179210","DOIUrl":"https://doi.org/10.1155/2023/3179210","url":null,"abstract":"The structural, electronic, vibrational, and optical properties of 2D- 2H-WTe2 monolayer are investigated using density functional theory with respect to a plane wave ultrasoft pseudopotentials (PW-USPPs) in a generalized gradient approximation (GGA) and with the Hubbard potential (GGA + U). The equilibrium state properties such as lattice parameters, unit cell volume, bulk modulus, and its derivative are determined. The band gap values of monolayer 2H-WTe2 are investigated for unstrained, 2% biaxial compression, and biaxial tensile stress using GGA, respectively. The obtained band gap values of 2H-WTe2 with respect to GGA are 1.043, 1.1487, and 0.9439 eV for unstrained, biaxial compression, and tensile strain, respectively. Moreover, the band gap values determined using Hubbard correction (GGA + U) are 1.1089 eV (unstrained), 1.2332 eV (2% biaxial compression), and 0.9945 eV (2% biaxial tensile stress), respectively. The band gap value obtained using Hubbard correction predicts the experimental value more precisely. The projected density of state shows W (3d) orbital is more dominant both in the valence band maximum and conduction band minimum. Moreover, a small amount of tensile or compressive strain is used to tune the band gap of the monolayer without affecting its direct band gap nature. In addition to this, the phonon dispersion and optical properties are discussed for tensile strain, unstrained, and compressive strain, respectively.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"176 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138524061","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

Unveiling the Robust Struct-Electromagnetic Characteristics of CdAB2 Chalcopyrite (A = Cr, Mn, Fe; B = P, As): A Comprehensive Ab-Initio Study 揭示 CdAB2 黄铜矿（A = Cr、Mn、Fe；B = P、As）的强结构电磁特性：全面的 Ab-Initio 研究

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-11-21 DOI: 10.1155/2023/1754324

D. Vijayalakshmi, T. Ramachandran, G. Jaiganesh, G. Kalpana, F. Hamed

{"title":"Unveiling the Robust Struct-Electromagnetic Characteristics of CdAB2 Chalcopyrite (A = Cr, Mn, Fe; B = P, As): A Comprehensive Ab-Initio Study","authors":"D. Vijayalakshmi, T. Ramachandran, G. Jaiganesh, G. Kalpana, F. Hamed","doi":"10.1155/2023/1754324","DOIUrl":"https://doi.org/10.1155/2023/1754324","url":null,"abstract":"We present a comprehensive investigation of the electromagnetic properties of CdAB2 compounds, where A represents Cr, Mn, or Fe, and B denotes P or As. To investigate the spin-polarized behavior of these compounds the A atoms were substituted at the Group IV (Ge) position in CdGeB2 in the chalcopyrite crystal structure. Our results reveal that all the CdAB2 compounds exhibit compelling spin-splitting of energy states near the Fermi level (EF). Notably, CdAB2 materials with A = Cr and Mn exhibit intriguing half-metallic ferromagnetic (HMF) characteristics, with the calculated total magnetic moments of 2.00 and 3.00 µB/f.u., respectively. The HMF properties originated in CdAB2 (A = Cr and Mn; B = P, As) these compounds owing to the hybridization of partially filled -3d(t2g) states of A atoms with the p-states of B (P, As) atoms, with minor contributions from Cd’s-like states. In contrast, CdFeB2 displays distinct behavior, demonstrating spin-splitting of energy levels around the EF indicative of a stable ferromagnetic (FM) state and the absence of HMF at their equilibrium volume. The calculated total magnetic moments for CdFeP2 and CdFeAs2 are about 1.83 (1.64 µB/f.u.) and 1.94 µB/f.u. (1.84 µB/f.u.) under generalized gradient approximation (GGA) (local spin density approximation (LSDA)) approximations, respectively. Perhaps these CdAB2 compounds (A = Cr and Mn; B = P, As) with HMF characteristic within both LSDA and GGA formalisms makes them highly promising candidates for spin injectors in the spintronic device applications. Furthermore, their semiconducting nature renders CdCrB2 and CdMnB2 materials compatible with silicon and other semiconducting lattices, enhancing their potential practical applications in the spintronic technologies. In conclusion, this study presents a thorough exploration of the robust electronic and magnetic properties of CdAB2 chalcopyrites, offering exciting prospects for their utilization in the future spintronic applications.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"45 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139253409","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

Temperature Dependence Study of Water Dynamics in Fluorohectorite Clays Using Molecular Dynamics Simulations 基于分子动力学模拟的氟辉石粘土水动力学的温度依赖性研究

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-11-17 DOI: 10.1155/2023/7005896

H. O. Mohammed, K. N. Nigussa

{"title":"Temperature Dependence Study of Water Dynamics in Fluorohectorite Clays Using Molecular Dynamics Simulations","authors":"H. O. Mohammed, K. N. Nigussa","doi":"10.1155/2023/7005896","DOIUrl":"https://doi.org/10.1155/2023/7005896","url":null,"abstract":"We have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. We have focused on the translation dynamics of water in bihydrated states within the context of water dynamics in clays. We concentrated on temperatures between 293 and 350 K, i.e., the range important to daily life wastewater handling. A natural clay has been modified as a synthetic clay called fluorohectorite clay, and the properties are studied using MD simulations, the result of which allows us to understand the determining parameters through a comparison with experiment values. The activation energy <svg height=\"11.927pt\" style=\"vertical-align:-3.291101pt\" version=\"1.1\" viewbox=\"-0.0498162 -8.6359 13.2655 11.927\" width=\"13.2655pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"></path></g><g transform=\"matrix(.0091,0,0,-0.0091,7.943,3.132)\"></path></g></svg> is determined by our simulation to be between [0.09−0.17] eV per particle. The calculated diffusion constants are in the order of 10<sup>−5</sup> cm<sup>2</sup>s<sup>−1</sup>. The simulation results are in a good agreement with experiments for the relevant set of conditions, and give insight into the origin of the observed dynamics.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"30 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138542828","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 Properties of a Novel Boron Polymorph: Ogee-Borophene 一种新型硼晶型:Ogee-Borophene的电子性质

4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-10-27 DOI: 10.1155/2023/9933049

B. Sarikavak-Lisesivdin, S. B. Lisesivdin

引用次数: 0

Variation of Bulk Modulus, Its First Pressure Derivative, and Thermal Expansion Coefficient with Applied High Hydrostatic Pressure 高静水压力下体模量、一阶压力导数及热膨胀系数的变化

4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-10-12 DOI: 10.1155/2023/9518475

Manaf A. Mahammed, Hamsa B. Mohammed

引用次数: 0

Dispersion Properties of Surface Waves Decaying in Red-Shifted and Blue-Shifted Gaps in Photonic Hypercrystals 光子超晶体中红移和蓝移间隙中表面波衰减的色散特性

4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-10-07 DOI: 10.1155/2023/6773192

Hasnain Haider, Munazza Zulfiqar Ali

引用次数: 0

Computation of the Dielectric and Optical Properties of Dimethylammonium Tin Triiodostanate (II) Perovskite for Solar Cell Application 三碘酸二甲基锡铵钙钛矿的介电和光学性质的计算(II)太阳能电池应用

4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-09-28 DOI: 10.1155/2023/2902298

Perpetua Jelimo Chemaoi, Philip Otieno Nyawere, Christopher Mkirema Maghanga

{"title":"Computation of the Dielectric and Optical Properties of Dimethylammonium Tin Triiodostanate (II) Perovskite for Solar Cell Application","authors":"Perpetua Jelimo Chemaoi, Philip Otieno Nyawere, Christopher Mkirema Maghanga","doi":"10.1155/2023/2902298","DOIUrl":"https://doi.org/10.1155/2023/2902298","url":null,"abstract":"Hybrid halide perovskites are promising photovoltaic materials for use in solar cells. The ongoing research on perovskites have shown that these materials are potential light-harvesting mediums. The optical properties of dimethylammonium triiodostanate (II) (DASnI3) a hybrid halide perovskites needs to be studied because it can be a good light absorber material due to the wide band gap exhibited. The real and the imaginary parts of the dielectric is a measure of the extent of light absorption. The GGA+U exchange-correlation implemented in Quantum ESPRESSO was used basing on density functional theory to obtain the optical properties. The DASnI3 has a direct band gap of 2.7 eV with the real part of the dielectric diagram indicating that the maximum value of ε1 (ω) is in the visible range of (3.0–3.5 eV). High absorption peaks were also observed in the visible spectral region at energy of around (3.5–4.5 eV) with several weak peaks observed in the energy range of (4.5–14.0 eV). The band structure and the dielectric functions are important in the study of optical properties. These properties expresses the interaction of light with the material medium and thus the luminescence of the device which are important in the use of DASnI3 as a solar cell material in photovoltaics.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"36 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135345141","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 Investigation of the Interplay of Superconductivity and Magnetism in Ba1−xKxFe2As2 Superconductor in a Two-Band Model by Using the Bogoliubov Transformation Formalism 用Bogoliubov变换理论研究Ba1−xKxFe2As2超导体在两波段模型中的超导性和磁性相互作用

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-08-29 DOI: 10.1155/2023/9556764

Gedefaw Mebratie, Tigabu Bekele

{"title":"Theoretical Investigation of the Interplay of Superconductivity and Magnetism in Ba1−xKxFe2As2 Superconductor in a Two-Band Model by Using the Bogoliubov Transformation Formalism","authors":"Gedefaw Mebratie, Tigabu Bekele","doi":"10.1155/2023/9556764","DOIUrl":"https://doi.org/10.1155/2023/9556764","url":null,"abstract":"The main focus of this article is to investigate the theoretical interplay of magnetism and superconductivity in a two-band model for the iron-based superconductor Ba1−xKxFe2As2. On the basis of experimental results, the two-band model Hamiltonian was considered. We obtained mathematical statements for the superconductor Ba1−xKxFe2As2 superconducting (SC) transition temperature, spin-density-wave (SDW), transition temperature, superconductivity order parameter, and SDW order parameter from the Bogoliubov transformation formalism and the model Hamiltonian. Furthermore, an expression for the dependence of the SDW transition temperature on the SDW order parameter and the dependence of the SC transition temperature on the SDW order parameter was obtained for Ba1−xKxFe2As2. By substituting the experimental and theoretical values of the parameters in the derived statements, phase diagrams of the SC transition temperature versus the SDW order parameter and the SDW transition temperature versus the SDW order parameters have been plotted to demonstrate the dependence of the SDW order parameter on transition temperatures. By combining the two-phase diagrams, we depicted the possible coexistence of superconductivity and magnetism for the Ba1−xKxFe2As2 superconductor. The phase diagrams of temperature versus SC order parameter and temperature versus SDW order parameter were also plotted to show the dependence of order parameters on temperature for the Ba1−xKxFe2As2 superconductor.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"52 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75359285","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: 1

Gate Voltage-Modulated Conductance in Zigzag Graphene Nanoribbon Junctions 之字形石墨烯纳米带结的栅极电压调制电导

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-08-25 DOI: 10.1155/2023/6463744

Ming Li, Zhikang Feng, Zheng-Yin Zhao

引用次数: 0

The Study of Transport Properties of (III−Mn) V Diluted Magnetic Semiconductors (III−Mn) V稀释磁性半导体输运性质的研究

IF 1.5 4区物理与天体物理

Advances in Condensed Matter Physics Pub Date : 2023-08-24 DOI: 10.1155/2023/8860586

Edosa Tasisa Jira, H. Berry

{"title":"The Study of Transport Properties of (III−Mn) V Diluted Magnetic Semiconductors","authors":"Edosa Tasisa Jira, H. Berry","doi":"10.1155/2023/8860586","DOIUrl":"https://doi.org/10.1155/2023/8860586","url":null,"abstract":"We investigated the transport properties of diluted magnetic semiconductors (DMSs) theoretically by using the Heisenberg and Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange interaction models by considering both spin and charge disorder. The formalism is applied to the specific case of \u0000 \u0000 \u0000 Ga\u0000 \u0000 1\u0000 −\u0000 x\u0000 \u0000 \u0000 \u0000 Mn\u0000 \u0000 x\u0000 \u0000 \u0000 As\u0000 \u0000 . Using the Heisenberg model and the Green function formalism the total thermal excitation of the magnon is calculated. The magnetization and Curie temperature of \u0000 \u0000 Mn\u0000 \u0000 -doped \u0000 \u0000 GaAs\u0000 \u0000 is calculated. The theoretical calculation of \u0000 \u0000 \u0000 T\u0000 \u0000 C\u0000 \u0000 \u0000 \u0000 of \u0000 \u0000 \u0000 Ga\u0000 \u0000 1\u0000 −\u0000 x\u0000 \u0000 \u0000 \u0000 Mn\u0000 \u0000 x\u0000 \u0000 \u0000 As\u0000 \u0000 at x = 0.08 has a good agreement with the experimental calculation at x = 0.08 (i.e., 162 k). The exchange interaction constant and spin-dependent relaxation time is calculated by using RKKY interaction. The electrical conductivity and hole mobility are calculated by using the Boltzmann transport equation and the spin-dependent relaxation time. The electrical conductivity of \u0000 \u0000 Mn\u0000 \u0000 -doped III–V DMS is exponentially increased with temperature and magnetic impurity concentration. Hole mobility of \u0000 \u0000 Mn\u0000 \u0000 -doped III–V diluted magnetic semiconductor is increased with the magnetic impurity concentration.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"52 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88989315","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