physica status solidi (b)最新文献_第3页

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb) 钌基全 Heusler 合金 Ru2MnX（X = V 和 Nb）的电子、磁性、弹性力学、热电和热力学潜力分析

physica status solidi (b) Pub Date : 2024-01-23 DOI: 10.1002/pssb.202300394

Sajad Ahmad Dar, Joginder Singh, Ramesh Sharma, Tahani I. Al‐Muhimeed, Ghazanfar Nazir, V. Srivastava

{"title":"Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)","authors":"Sajad Ahmad Dar, Joginder Singh, Ramesh Sharma, Tahani I. Al‐Muhimeed, Ghazanfar Nazir, V. Srivastava","doi":"10.1002/pssb.202300394","DOIUrl":"https://doi.org/10.1002/pssb.202300394","url":null,"abstract":"In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

physica status solidi 2024 物理状态固体 2024

physica status solidi (b) Pub Date : 2024-01-01 DOI: 10.1002/pssb.202300531

Igor Aharonovich, Andrej Kuznetsov, W. Pecharapa, Milo š Nesládek, P. Pobedinskas

引用次数: 0

Analysis of Atomic Thermal Vibration of CrN Based on Rietveld Refinement Method 基于里特维尔德精炼法的 CrN 原子热振动分析

physica status solidi (b) Pub Date : 2023-12-22 DOI: 10.1002/pssb.202300195

Ruigang Wang, Zepeng Liu, Xianglian, Yong Sun, Wei Xia

引用次数: 0

Effect of Gradient Nanotwins on Mechanical Properties of Ni–Co Alloy 梯度纳米线对镍钴合金力学性能的影响

physica status solidi (b) Pub Date : 2023-12-22 DOI: 10.1002/pssb.202300440

Xuefeng Lu, Zhiyuan Bai, Junqiang Ren, Junchen Li, Hongtao Xue, Fuling Tang, Xin Guo

{"title":"Effect of Gradient Nanotwins on Mechanical Properties of Ni–Co Alloy","authors":"Xuefeng Lu, Zhiyuan Bai, Junqiang Ren, Junchen Li, Hongtao Xue, Fuling Tang, Xin Guo","doi":"10.1002/pssb.202300440","DOIUrl":"https://doi.org/10.1002/pssb.202300440","url":null,"abstract":"Gradient nanostructured metals have become one of the research hotspots in the field of materials science due to their excellent mechanical properties and unique deformation behavior. In our contributions, the nanotwin gradient was introduced into the nanocrystalline Ni–Co alloy, and the influence of the gradient structure on the shear properties and microscopic deformation behavior was studied in order to reveal the strengthening mechanism. The gradient nanotwin Ni–Co alloy has elastic deformation and work hardening at the initial shear stage. The stress decreases after reaching the stress limit, and the uniform plastic deformation is maintained at the later stage. The excellent stability of fine twin layer and its effective hindrance to dislocation nucleation and movement can improve the strength of the material. In addition, the yield and work hardening of nanotwin gradient Ni–Co alloy are easy to occur at low temperature, and the stress–strain curve fluctuates obviously. At high temperature, the alloy is prone to plastic deformation, and the strength is reduced macroscopically. The higher the temperature is, the more difficult it is to yield. The results provide a solid theoretical basis for the design of Ni‐based alloys.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138945780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structures, energies, and electronic properties of low‐index surfaces of γꞌꞌ‐Ni3Nb: A first‐principles calculations γ - Ni3Nb低折射率表面的结构、能量和电子性质:第一性原理计算

physica status solidi (b) Pub Date : 2023-09-07 DOI: 10.1002/pssb.202300239

Luyao Hao, Wenjin Chen, X. Lei, Wenjing Yao, Nan Wang

{"title":"Structures, energies, and electronic properties of low‐index surfaces of γꞌꞌ‐Ni3Nb: A first‐principles calculations","authors":"Luyao Hao, Wenjin Chen, X. Lei, Wenjing Yao, Nan Wang","doi":"10.1002/pssb.202300239","DOIUrl":"https://doi.org/10.1002/pssb.202300239","url":null,"abstract":"First‐principles calculations are carried out to study the surface structure, energies, and electronic properties of Ni3Nb(100), Ni3Nb(001), and Ni3Nb(110) based on the density functional theory (DFT). The surface relaxation results reveal that the relaxations are mainly localized in the first and second atomic layer, and Ni3Nb(110)‐Ni experiences the largest surface relaxation (–16.95%), whereas Ni3Nb(001)‐NiNb undergoes smallest relaxations. The surface energies of nonstoichiometric surfaces present a linear relationship with the chemical potential of Ni (ΔμNi), while those of stoichiometric surface are independent of ΔμNi. Furthermore, Ni3Nb(001)–Ni and Ni3Nb(001)–NiNb are the most stable surfaces owing to their having the lowest surface energy in a wide range of ΔμNi, while the nonstoichiometric Ni3Nb(110)–Ni and Ni3Nb(110)–NiNb surfaces with the largest surface energies are the most unstable surfaces. The electronic structures of nonstoichiometric surfaces are different from that of the bulk Ni3Nb, whereas the effect of surface relaxation on the electronic properties of the stoichiometric surface is weak.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75832965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modulated Magnetic, Electronic, and Optical Properties of Vanadium Doped LaAlO3: A First Principles Study 掺钒LaAlO3的调制磁、电、光学性质:第一性原理研究

physica status solidi (b) Pub Date : 2023-09-05 DOI: 10.1002/pssb.202300206

M. Butt, S. Aldaghfag, Muhammad Zafarullah Kazim, M. Yaseen, M. Zahid, M. Ishfaq

{"title":"Modulated Magnetic, Electronic, and Optical Properties of Vanadium Doped LaAlO3: A First Principles Study","authors":"M. Butt, S. Aldaghfag, Muhammad Zafarullah Kazim, M. Yaseen, M. Zahid, M. Ishfaq","doi":"10.1002/pssb.202300206","DOIUrl":"https://doi.org/10.1002/pssb.202300206","url":null,"abstract":"The optoelectronic and magnetic features of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) perovskites is investigated within density functional theory (DFT) using generalized gradient approximation by Perdew–Burke–Ernzerhof (PBE‐GGA). The effect of different percentages of Vanadium (V) substitution on the properties of LaAlO3 is studied and stability is confirmed through formation energies. The spin polarized band structure of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) elucidate their half metallic ferromagnetic character. Furthermore, the optical performance of given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La1‐xVxAlO3 is mainly due to the V‐3d states. The regulated reduction in bandgap (Eg) with the upsurge of V doping and half metallic ferromagnetic nature make them appropriate for spintronic and magnetic devices.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86764918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic Behavior of Light Lanthanide (La‐Tb) in Linear Chain Nitrilo‐Tris‐Methylene Phosphonates with Different Structures 轻镧系元素(La - Tb)在不同结构的线性链硝基-三甲基-亚甲基膦酸盐中的磁性行为

physica status solidi (b) Pub Date : 2023-09-02 DOI: 10.1002/pssb.202300278

Natalya V. Lomova, Feodor F. Chausov, Lyudmila V. Dobysheva, A. I. Ul’yanov, Nikolay N. Zverev

引用次数: 0

Half‐metallicity in Ni2XMn Heusler alloys (X=Fe,Co,Cr): ab‐initio calculations Ni2XMn Heusler合金(X=Fe,Co,Cr)的半金属丰度:从头算

physica status solidi (b) Pub Date : 2023-09-01 DOI: 10.1002/pssb.202300252

A. Alés

引用次数: 0

Synthesis of Flower‐like FeS2 and NiS2 Microspheres Based on Nanoflakes and Nanoparticles: Electronic Structures, Magnetic and Optical Properties 基于纳米片和纳米颗粒的花状FeS2和NiS2微球的合成:电子结构、磁性和光学性质

physica status solidi (b) Pub Date : 2023-08-31 DOI: 10.1002/pssb.202300288

Dong Zhang, Jing Bai, Jiaan Liu, X. Zhou

{"title":"Synthesis of Flower‐like FeS2 and NiS2 Microspheres Based on Nanoflakes and Nanoparticles: Electronic Structures, Magnetic and Optical Properties","authors":"Dong Zhang, Jing Bai, Jiaan Liu, X. Zhou","doi":"10.1002/pssb.202300288","DOIUrl":"https://doi.org/10.1002/pssb.202300288","url":null,"abstract":"Flower‐like spherical micron‐sized particles of FeS2 and NiS2 were synthesized using the solvothermal method. The microstructure, phase composition, saturation magnetization and optical characteristics of the synthesized FeS2 and NiS2 were described, and the atomic structure, electronic structure and optical characteristics of the materials are calculated systematically founded upon the first principle of density functional theory. This work shows that the magnetic saturation intensity of FeS2 and NiS2 is respectively 0.36 and 0.02 emu/g. The FeS2 and NiS2 band gaps are separately 0.81 and 2.07 eV, calculated by Tauc’s relation. Through the comparison of optical properties, the maximum absorption coefficient of FeS2 and NiS2 is separately 3.26 × 105 and 3.3 × 105 cm‐1, and the two crystals’ absorption coefficient accordingly drops to zero at 23.8 and 25.8 eV, indicating that the maximum absorption value and energy absorption range of NiS2 are higher than those of FeS2. The reflectivity above 60% ranges from 15.3 to 20.6 eV and 15.2 to 21.5 eV for FeS2 and NiS2, respectively, which indicates that the reflectivity of NiS2 is stronger than that of FeS2.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79953385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ab initio investigation of electronic and optical properties of Cu doped As2S3 Cu掺杂As2S3的电子和光学性质的从头算研究

physica status solidi (b) Pub Date : 2023-08-30 DOI: 10.1002/pssb.202300200

Veerpal Kaur, S. Tripathi, S. Prakash

{"title":"Ab initio investigation of electronic and optical properties of Cu doped As2S3","authors":"Veerpal Kaur, S. Tripathi, S. Prakash","doi":"10.1002/pssb.202300200","DOIUrl":"https://doi.org/10.1002/pssb.202300200","url":null,"abstract":"The density functional theory with generalized gradient approximation is used to investigate the structural, electronic and optical properties of Cu doped Cu0.125As2S3 and Cu0.25As2S3 configurations with Cu impurity at c‐face centre interstitial site. The As‐S bond lengths remain nearly the same but Cu‐S bond lengths decrease with increase in Cu concentration. Both the configurations are n‐type semiconductors which agree with the experimental observations. The density of Cu d states in the valence band increases with increase in Cu content. There is strong p‐d hybridization in valence and conduction bands in both the configurations. The calculated optical constants are strongly anisotropic upto 10 eV, however at higher energies the anisotropy diminishes. The broad peaks in the optical constants along || and axes are found in the vicinity of 2 eV. However, the peak heights increase and shift towards lower energy with increase in Cu content. Further static dielectric constant, refractive index and reflectivity increase and the optical band gap decreases with increase in Cu concentration. The calculated optical band gap is more close to the experimental value for Cu0.25As2S3 configuration. The comparison of optical constants shows that Cu0.25As2S3 may be as good choice as Ag0.25As2S3 for optical applications.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79755501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0