physica status solidi (b)最新文献_第2页

Out‐of‐Plane Dynamics of a Novel Auxetic Honeycomb with an Anti‐Trichiral Hierarchy 具有反三环结构的新型辅助蜂窝的平面外动力学

physica status solidi (b) Pub Date : 2024-06-02 DOI: 10.1002/pssb.202400191

Xinlong Guang, Huilan Huang, Xiaolin Deng

引用次数: 0

Phonon and Thermal Properties of Silicon Carbide: A Comparison of Empirical and Machine Learning Potentials 碳化硅的声子和热特性：经验与机器学习潜力的比较

physica status solidi (b) Pub Date : 2024-06-02 DOI: 10.1002/pssb.202400070

Jian Zhang, Haochun Zhang, Yuan Zhang, Xikui Ma, Weifeng Li, Gang Zhang

{"title":"Phonon and Thermal Properties of Silicon Carbide: A Comparison of Empirical and Machine Learning Potentials","authors":"Jian Zhang, Haochun Zhang, Yuan Zhang, Xikui Ma, Weifeng Li, Gang Zhang","doi":"10.1002/pssb.202400070","DOIUrl":"https://doi.org/10.1002/pssb.202400070","url":null,"abstract":"Silicon carbide (SiC), as a third‐generation semiconductor material, has attracted significant research attention. Various empirical potentials and machine learning potentials have been developed, but there are few comparative studies on phonon and thermal properties. Herein, the Tersoff and Vashishta empirical potentials, as well as the Bayesian force field constructed by the FLARE framework using principled Gaussian process uncertainties (FLARE BFF), for a comparative study, are selected. The phonon dispersion relation, phonon density of states, Grüneisen constants, and the average phonon‐weighted Grüneisen constants are calculated using different potentials, and it is found that the FLARE BFF potential has the highest accuracy with respect to the first‐principles calculations. Furthermore, the thermal conductivity using molecular dynamics simulation with different potentials is calculated. The calculation results using the FLARE BFF potential closely match the experimental reports at high temperature, but the longest computing time is required. This study can facilitate the understanding of thermal properties of SiC.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141273709","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

Local Structure, Structural, Vibrational, and Optical Properties of Natural Zircon 天然锆石的局部结构、结构、振动和光学特性

physica status solidi (b) Pub Date : 2024-05-24 DOI: 10.1002/pssb.202400032

Y. Kumar, Shilpa Tripathi, Pranesh Sengupta, S. N. Jha, Mangla Nand, Ayushi Trivedi, A. Sagdeo, Anupam Sharma, M. Tiwari, Vasant G Sathe, A. Arya

{"title":"Local Structure, Structural, Vibrational, and Optical Properties of Natural Zircon","authors":"Y. Kumar, Shilpa Tripathi, Pranesh Sengupta, S. N. Jha, Mangla Nand, Ayushi Trivedi, A. Sagdeo, Anupam Sharma, M. Tiwari, Vasant G Sathe, A. Arya","doi":"10.1002/pssb.202400032","DOIUrl":"https://doi.org/10.1002/pssb.202400032","url":null,"abstract":"Structural properties of Indian metamict single zircon crystals are studied by comparing their properties with those of synthetic zircon synthesized via solid‐state reaction method, which serves as the standard. X‐Ray diffraction (XRD) data reveal changes in lattice parameters and the presence of strain, metamictization, etc. It is found that the degree of crystallinity is ≈63.8% indicating the simultaneous presence of crystalline and disordered regions. These changes are likely due to the presence of several radioactive/nonradioactive elements. The presence of such elements is observed and the sample composition is analyzed through total reflection X‐Ray fluorescence. XRD crystallographic data are further utilized as input for analyzing X‐Ray absorption spectroscopy data recorded around Zr central absorbing atom. X‐Ray absorption near‐edge structure shows slight modification in the white line feature and some disorder compared to the synthetic one. Reduced coordination number observed from extended X‐Ray absorption fine structure suggests the presence of disorder in local structure. Micro‐Raman spectroscopy indicates that crystalline behavior varies across different locations, suggesting that the sample has undergone varying degrees of metamictization, confirming a nonuniform distribution of elements. The work documents and analyses structural evolution within isolated silica tetrahedron network in association of Zr4+ cation as a function of self‐irradiation and recovery over millions of years and correlating the same with optical properties.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141102132","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

First‐Principles Investigations of the Structural Phases of Low‐Spin State of BiCoO3 BiCoO3 低旋态结构相的第一性原理研究

physica status solidi (b) Pub Date : 2024-05-24 DOI: 10.1002/pssb.202400131

Salima Boutiche, Xu He, Hania Djani, Eric Bousquet

引用次数: 0

A Study toward the Model Independence of Various Heating Rates Method in Thermoluminescence Glow Curve Analysis 热释光辉光曲线分析中各种加热速率法的模型独立性研究

physica status solidi (b) Pub Date : 2024-05-24 DOI: 10.1002/pssb.202400157

Tusar Subhra Sarkar, Soumya Sarkar, S. Bhattacharyya, P. S. Majumdar

{"title":"A Study toward the Model Independence of Various Heating Rates Method in Thermoluminescence Glow Curve Analysis","authors":"Tusar Subhra Sarkar, Soumya Sarkar, S. Bhattacharyya, P. S. Majumdar","doi":"10.1002/pssb.202400157","DOIUrl":"https://doi.org/10.1002/pssb.202400157","url":null,"abstract":"This study analyzes thermoluminescence (TL) glow curves simulated in general order kinetics (GOK), one trap one recombination center (OTOR), and non‐interactive multi‐trap system (NMTS) models using various heating rates (VHR) method in linear heating scheme to extract the activation energy. A theoretical analysis to determine activation energy from TL curves using OTOR and NMTS models in an iterative manner, where the TL intensity is determined by using the Lambert‐W function, is proposed with its limitations. It is established that the activation energies in OTOR and NMTS models consist of the relevant GOK term and a respective correction term. Systematic analysis is carried out to study the improvement of the accuracy of activation energy derived from OTOR and NMTS model TL curves over the GOK model calculation. A quantitative analysis of the quasi‐equilibrium (QE) approximations is carried out for choosing appropriate system parameters. The validity of QE conditions are determined by studying variations of full width at half maximum as well as area under the curve as a function of heating rate. The present method is applied on some experimental data to estimate activation energies. This investigation reveals that the activation energy derived in VHR method has negligible dependence on the underlying theoretical models, i.e., the activation energy derived from GOK model calculation is significantly accurate for experimental scenario.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101637","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

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures 不同压力下 ZrB2 的结构、机械和结合性能的第一性原理研究

physica status solidi (b) Pub Date : 2024-05-24 DOI: 10.1002/pssb.202400189

Shu‐ying Kang, Xi‐long Guo, Yuan‐yuan Jin, Fang G Kuang, Chuan‐zhao Zhang

{"title":"First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures","authors":"Shu‐ying Kang, Xi‐long Guo, Yuan‐yuan Jin, Fang G Kuang, Chuan‐zhao Zhang","doi":"10.1002/pssb.202400189","DOIUrl":"https://doi.org/10.1002/pssb.202400189","url":null,"abstract":"The crystal structures of zirconium diboride have been thoroughly explored up to 200 GPa by applying the particle‐swarm optimization technique in company with first‐principles calculations. The hexagonal ZrB2 with space group of P6/mmm is always stable in the pressure region of 0–200 GPa. Structurally, this structure consists of the intriguing regular ZrB12 hexagonal column and the planar hexagonal B ring unit. In addition, the stable AlB2–ZrB2 configuration is mechanically and dynamically stable as confirmed by the respective calculations of elastic constants and phonon dispersion curves. The hardness values exhibit a shrinking variation upon further compression, which mainly originates from the decreasing brittleness and degree of the directionality of the covalent bonds with the growing pressure. Interestingly, the analyses of the Poisson's ratio, density of states, electron location function and Bader charge substantiate that a combination of covalent and ionic characters exists in the AlB2–ZrB2 crystalline with the formidable covalent interaction in the BB bonds, and partially covalent and partially ionic interactions in the ZrB bonds. The hardness value for this phase unexpectedly reaches 45.41 GPa under ambient pressure, higher than the lower limit of superhard materials.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141098915","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

Reduction in Gap State Density near Valence Band Edge at Al2O3/p‐type GaN Interface by Photoelectrochemical Etching and Subsequent SiO2 Cap Annealing 通过光电化学蚀刻和随后的二氧化硅帽退火降低 Al2O3/p 型氮化镓界面价带边缘附近的隙态密度

physica status solidi (b) Pub Date : 2024-05-15 DOI: 10.1002/pssb.202400025

Yining Jiao, Takahide Nukariya, Umi Takatsu, T. Narita, T. Kachi, Taketomo Sato, M. Akazawa

{"title":"Reduction in Gap State Density near Valence Band Edge at Al2O3/p‐type GaN Interface by Photoelectrochemical Etching and Subsequent SiO2 Cap Annealing","authors":"Yining Jiao, Takahide Nukariya, Umi Takatsu, T. Narita, T. Kachi, Taketomo Sato, M. Akazawa","doi":"10.1002/pssb.202400025","DOIUrl":"https://doi.org/10.1002/pssb.202400025","url":null,"abstract":"The process‐dependent properties of Al2O3/p‐type GaN (p‐GaN) interfaces formed by atomic layer deposition at 300 °C after photoelectrochemical (PEC) etching are reported. For investigating the gap states at the Al2O3/p‐GaN interface, metal‐oxide‐semiconductor (MOS) diodes are fabricated and examined by sub‐bandgap‐light‐assisted and temperature‐dependent capacitance–voltage (C–V) measurements. PEC etching prior to Al2O3/p‐GaN interface formation is conducted with the etching depth varied in the range between 12.5 and 32.1 nm. The C–V characteristics of the MOS diodes without PEC etching indicate Fermi‐level pinning due to the near‐surface defect level in p‐GaN at 0.7 eV above the valence band edge EV and a high density of gap states around the midgap. However, all samples with PEC etching exhibit C–V characteristics, indicating a reduction in the density of the defect states at EV + 0.7 eV and midgap states. Still, PEC etching after capless annealing at 800 °C for the activation of Mg acceptors cannot reduce the density of gap states near the valence band edge. On the other hand, annealing of a sample with a SiO2 cap layer at 800 °C after PEC etching can reduce the gap state density near the valence band edge.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140972949","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

Water Vapor Permeation in Alumina Films on Polymer Substrates 聚合物基底上氧化铝薄膜的水蒸气渗透性

physica status solidi (b) Pub Date : 2024-02-08 DOI: 10.1002/pssb.202300454

Zhuoting Cai, Yingke Chen, Xingyu Chen, Jiangyong Wang, S. Lian, Congkang Xu

引用次数: 0

Water Vapor Permeation in Alumina Films on Polymer Substrates 聚合物基底上氧化铝薄膜的水蒸气渗透性

physica status solidi (b) Pub Date : 2024-02-08 DOI: 10.1002/pssb.202300454

Zhuoting Cai, Yingke Chen, Xingyu Chen, Jiangyong Wang, S. Lian, Congkang Xu

引用次数: 0

Vibrational Spectroscopy of YAlO3 YAlO3 的振动光谱学

physica status solidi (b) Pub Date : 2024-01-31 DOI: 10.1002/pssb.202300481

C. Tipaldi, Jevgenijs Gabrusenoks, George Chikvaidze

引用次数: 0