arXiv: Materials Science最新文献_第9页

First-principles LCAO study of the low- and room-temperature phases of CdPS3 CdPS3低温相和室温相的第一性原理LCAO研究

arXiv: Materials Science Pub Date : 2020-10-21 DOI: 10.1063/10.0002477

A. Kuzmin

引用次数: 2

Origin of anomalous temperature dependence of the Nernst effect in narrow-gap semiconductors 窄隙半导体中能量效应异常温度依赖性的起源

arXiv: Materials Science Pub Date : 2020-10-21 DOI: 10.1103/PHYSREVB.103.L041202

R. Masuki, T. Nomoto, R. Arita

引用次数: 3

Valley pseudospin in monolayer MoSi2N4 and MoSi2As4 单层MoSi2N4和MoSi2As4的谷赝自旋

arXiv: Materials Science Pub Date : 2020-10-21 DOI: 10.1103/PHYSREVB.103.035308

Chen Yang, Z. Song, Xiaotian Sun, Jing Lu

引用次数: 50

Liquid Flow through Defective Layered Membranes: A Phenomenological Description 液体流过有缺陷的层状膜:一种现象学描述

arXiv: Materials Science Pub Date : 2020-10-21 DOI: 10.1103/PhysRevApplied.14.044038

A. Quandt, A. Kyrylchuk, G. Seifert, David Tom'anek

引用次数: 2

Pressure-induced large increase of Curie temperature of the van der Waals ferromagnet VI3 范德华铁磁体VI3的居里温度因压力而大幅升高

arXiv: Materials Science Pub Date : 2020-10-20 DOI: 10.1103/PHYSREVB.103.054424

J. Valenta, M. Kratochvílová, M. Míšek, Karel Carva, J. Kaštil, P. Doležal, P. Opletal, Petr Čermák, P. Proschek, K. Uhlířová, J. Prchal, M. Coak, S. Son, J-G. Park, V. Sechovský

{"title":"Pressure-induced large increase of Curie temperature of the van der Waals ferromagnet \u0000VI3","authors":"J. Valenta, M. Kratochvílová, M. Míšek, Karel Carva, J. Kaštil, P. Doležal, P. Opletal, Petr Čermák, P. Proschek, K. Uhlířová, J. Prchal, M. Coak, S. Son, J-G. Park, V. Sechovský","doi":"10.1103/PHYSREVB.103.054424","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.054424","url":null,"abstract":"Evolution of magnetism in single crystals of the van der Waals compound VI3 in external pressure up to 7.3 GPa studied by measuring magnetization and ac magnetic susceptibility is reported. Four magnetic phase transitions, at T1 = 54.5 K, T2 = 53 K, TC = 49.5 K, and TFM = 26 K, respectively have been observed at ambient pressure. The first two have been attributed to the onset of ferromagnetism in specific crystal-surface layers. The bulk ferromagnetism is characterized by the magnetic ordering transition at Curie temperature TC and the transition between two different ferromagnetic phases TFM, accompanied by a structure transition from monoclinic to triclinic symmetry upon cooling. The pressure effects on magnetic parameters were studied with three independent techniques. TC was found to be almost unaffected by pressures up to 0.6 GPa whereas TFM increases rapidly with increasing pressure and reaches TC at a triple point at ~ 0.85 GPa. At higher pressures, only one magnetic phase transition is observed moving to higher temperatures with increasing pressure to reach 99 K at 7.3 GPa. In contrast, the low-temperature bulk magnetization is dramatically reduced by applying pressure (by more than 50% at 2.5 GPa) suggesting a possible pressure-induced reduction of vanadium magnetic moment. We discussed these results in light of recent theoretical studies to analyze exchange interactions and provide how to increase the Curie temperature of VI3.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75835187","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: 17

Light-Induced Static Magnetization: Nonlinear Edelstein Effect 光致静态磁化:非线性爱德斯坦效应

arXiv: Materials Science Pub Date : 2020-10-18 DOI: 10.1103/PhysRevB.103.205417

Haowei Xu, Jian Zhou, Hua Wang, Ju Li

引用次数: 10

Phase diagram and superlattice structures of monolayer phosphorus carbide (PxC1−x) 单层碳化磷(PxC1−x)的相图和超晶格结构

arXiv: Materials Science Pub Date : 2020-10-17 DOI: 10.1103/PHYSREVMATERIALS.5.024005

Xiaoyang Ma, Jun Zhou, Tong Yang, Dechun Li, Y. Feng

{"title":"Phase diagram and superlattice structures of monolayer phosphorus carbide (\u0000PxC1−x\u0000)","authors":"Xiaoyang Ma, Jun Zhou, Tong Yang, Dechun Li, Y. Feng","doi":"10.1103/PHYSREVMATERIALS.5.024005","DOIUrl":"https://doi.org/10.1103/PHYSREVMATERIALS.5.024005","url":null,"abstract":"Phase stability and properties of two-dimensional phosphorus carbide, PxC1-x, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer PxC1-x is found to be a phase separating system which indicates difficulty in fabricating monolayer PxC1-x or crystalline PxC1-x thin films. Nevertheless, a bottom-up design approach is used to determine the stable structures of PxC1-x of various compositions which turn out to be superlattices consisting of alternating carbon and phosphorus nanoribbons along the armchair direction. Results of first-principles calculations indicate that once these structures are produced, they are mechanically and thermodynamically stable. All the ordered structures are predicted to be semiconductors, with band gap ranging from 0.2 to 1.2 eV. In addition, the monolayer PxC1-x are predicted to have high carrier mobility, and high optical absorption in the ultraviolet region which shows a red-shift as the P:C ratio increases. These properties make 2D PxC1-x promising materials for applications in electronics and optoelectronics.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73490231","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: 2

Nonlinear electric transport in odd-parity magnetic multipole systems: Application to Mn-based compounds 奇宇称磁多极体系中的非线性电输运:在锰基化合物中的应用

arXiv: Materials Science Pub Date : 2020-10-15 DOI: 10.1103/PhysRevResearch.2.043081

Hikaru Watanabe, Y. Yanase

引用次数: 19

Efficient estimation of material property curves and surfaces via active learning 通过主动学习有效估计材料特性曲线和曲面

arXiv: Materials Science Pub Date : 2020-10-14 DOI: 10.1103/PHYSREVMATERIALS.5.013802

Yuan Tian, D. Xue, Ruihao Yuan, Yumei Zhou, Xiangdong Ding, Jun Sun, T. Lookman

{"title":"Efficient estimation of material property curves and surfaces via active learning","authors":"Yuan Tian, D. Xue, Ruihao Yuan, Yumei Zhou, Xiangdong Ding, Jun Sun, T. Lookman","doi":"10.1103/PHYSREVMATERIALS.5.013802","DOIUrl":"https://doi.org/10.1103/PHYSREVMATERIALS.5.013802","url":null,"abstract":"The relationship between material properties and independent variables such as temperature, external field or time, is usually represented by a curve or surface in a multi-dimensional space. Determining such a curve or surface requires a series of experiments or calculations which are often time and cost consuming. A general strategy uses an appropriate utility function to sample the space to recommend the next optimal experiment or calculation within an active learning loop. However, knowing what the optimal sampling strategy to use to minimize the number of experiments is an outstanding problem. We compare a number of strategies based on directed exploration on several materials problems of varying complexity using a Kriging based model. These include one dimensional curves such as the fatigue life curve for 304L stainless steel and the Liquidus line of the Fe-C phase diagram, surfaces such as the Hartmann 3 function in 3D space and the fitted intermolecular potential for Ar-SH, and a four dimensional data set of experimental measurements for BaTiO3 based ceramics. We also consider the effects of experimental noise on the Hartmann 3 function. We find that directed exploration guided by maximum variance provides better performance overall, converging faster across several data sets. However, for certain problems, the trade-off methods incorporating exploitation can perform at least as well, if not better than maximum variance. Thus, we discuss how the choice of the utility function depends on the distribution of the data, the model performance and uncertainties, additive noise as well as the budget.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"44 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85124128","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: 9

Transport properties of band engineered p−n heterostructures of epitaxial Bi2Se3/(Bi1−xSbx)2(Te1−ySey)3 topological insulators 外延Bi2Se3/(Bi1−xSbx)2(Te1−ySey)3拓扑绝缘体带工程p−n异质结构的输运性质

arXiv: Materials Science Pub Date : 2020-10-13 DOI: 10.1103/PHYSREVMATERIALS.5.014202

T. Mayer, H. Werner, F. Schmid, R. Díaz-Pardo, J. Fujii, I. Vobornik, C. Back, M. Kronseder, D. Bougeard

{"title":"Transport properties of band engineered \u0000p−n\u0000 heterostructures of epitaxial \u0000Bi2Se3/(Bi1−xSbx)2(Te1−ySey)3\u0000 topological insulators","authors":"T. Mayer, H. Werner, F. Schmid, R. Díaz-Pardo, J. Fujii, I. Vobornik, C. Back, M. Kronseder, D. Bougeard","doi":"10.1103/PHYSREVMATERIALS.5.014202","DOIUrl":"https://doi.org/10.1103/PHYSREVMATERIALS.5.014202","url":null,"abstract":"The challenge of parasitic bulk doping in Bi-based 3D topological insulator materials is still omnipresent, especially when preparing samples by molecular beam epitaxy (MBE). Here, we present a heterostructure approach for epitaxial BSTS growth. A thin n-type Bi$_2$Se$_3$ (BS) layer is used as an epitaxial and electrostatic seed which drastically improves the crystalline and electronic quality and reproducibility of the sample properties. In heterostructures of BS with p-type (Bi$_{1-x}$Sb$_x$)$_2$(Te$_{1-y}$Se$_y$)$_3$ (BSTS) we demonstrate intrinsic band bending effects to tune the electronic properties solely by adjusting the thickness of the respective layer. The analysis of weak anti-localization features in the magnetoconductance indicates a separation of top and bottom conduction layers with increasing BSTS thickness. By temperature- and gate-dependent transport measurements, we show that the thin BS seed layer can be completely depleted within the heterostructure and demonstrate electrostatic tuning of the bands via a back-gate throughout the whole sample thickness.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79120079","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: 3