Journal of Physics: Condensed Matter最新文献_第5页

Electrochemical oxidation of ethanol on NiO/MoO2 hybridized wheat husk derived activated carbon. NiO/MoO2杂化麦壳活性炭上的乙醇电化学氧化。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-27 DOI: 10.1088/1361-648X/ad7436

Sadegh Azizi, Seyed Mohammad Rozati, Mohammad Bagher Askari, Parisa Salarizadeh

引用次数: 0

Lattice dynamics of¹¹⁹Sn impurity in a bcc-Cr crystal. bcc-Cr 晶体中 119Sn 杂质的晶格动力学。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-23 DOI: 10.1088/1361-648X/ad6c97

Stanisław M Dubiel, Michael Y Hu, Małgorzata Sternik, E Ercan Alp, Ahmet Alatas, Ayman Said, Krzysztof Parlinski, Przemysław Piekarz

引用次数: 0

Epitaxial growth in one dimension. 一维外延生长

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-23 DOI: 10.1088/1361-648X/ad6c98

Juan David Álvarez-Cuartas, Diego Luis González-Cabrera, Manuel Camargo

引用次数: 0

Magnetisation control of the nematicity direction and nodal points in a superconducting doped topological insulator. 超导掺杂拓扑绝缘体中的向列性方向和结点的磁化控制。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-23 DOI: 10.1088/1361-648X/ad6e49

D A Khokhlov, R S Akzyanov, A V Kapranov

{"title":"Magnetisation control of the nematicity direction and nodal points in a superconducting doped topological insulator.","authors":"D A Khokhlov, R S Akzyanov, A V Kapranov","doi":"10.1088/1361-648X/ad6e49","DOIUrl":"10.1088/1361-648X/ad6e49","url":null,"abstract":"We study the effects of magnetisation on the properties of the doped topological insulator of theBi2Se3family with nematic superconductivity. We found that the direction of the in-plane magnetisation fixes the direction of the nematicity in the system. The chiral state is more favourable than the nematic state for large values of out-of-plane magnetisation. Overall, the critical temperature of the nematic superconductivity is robust against magnetisation. We explore in detail the spectrum of the system with the pinned direction of the nematic order parameterΔy. Without magnetisation, there is a full gap in the spectrum because of finite hexagonal warping. At an out-of-planemzor orthogonal in-planemxmagnetisation that is strong enough, the spectrum is closed at the nodal points that are split by the magnetisation. Flat Majorana surface states connect such split bulk nodal points. Parallel magnetisationmylifts the nodal points and opens a full gap in the spectrum. We discuss relevant experiments and propose experimental verifications of our theory.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141971324","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

Understanding molecular geometric phase effects with exact effective force: case study of a model system. 用精确有效力理解分子几何相位效应：模型系统案例研究

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-21 DOI: 10.1088/1361-648X/ad6dca

Ye Li, Zixuan Wang, Chen Li

{"title":"Understanding molecular geometric phase effects with exact effective force: case study of a model system.","authors":"Ye Li, Zixuan Wang, Chen Li","doi":"10.1088/1361-648X/ad6dca","DOIUrl":"10.1088/1361-648X/ad6dca","url":null,"abstract":"In this work, molecular geometric phase effects are studied using the idea of exact factorization (EF) (Abediet al2010Phys. Rev. Lett.105123002) and exact effective force (Liet al2022Phys. Rev. Lett.128113001). In particular, we performed dynamics simulations for a two-state vibronic coupling model, and interpreted the results in three different perspectives: the Born-Huang expansion, the exact time-dependent potential energy surface (TDPES) and the exact effective force. We find that (i) at particular moment, while the vanishing nuclear density that occurs periodically in space is conventionally attributed to destructive interference of the nuclear wave packet owing to the geometric phase, such phenomenon can be equally well interpreted through the energy perspective, as manifested in the exact TDPES in the EF scheme; (ii) when combined with trajectory-based classical dynamics, the exact effective force obtained through EF qualitatively reproduces the correct nuclear density, while the adiabatic force gives the wrong density, particularly in the interference region. Our results suggest that the exact effective force is a potential starting point for making approximations and improving trajectory-based computational methods towards an accurate description of geometric phase effects.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141913067","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

A perspective on reducing stabilizing pressure for high-temperature superconductivity in hydrides. 降低氢化物高温超导稳定压力的视角。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-21 DOI: 10.1088/1361-648X/ad7217

Qiwen Jiang, Ling Chen, Mingyang Du, Defang Duan

引用次数: 0

Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A= Mn, Fe, Ni) compounds for sustainable energy materials. 全面研究可持续能源材料 ATiO3（A=锰、铁、镍）化合物的结构、磁性、电子、光学、机械和压电特性。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-21 DOI: 10.1088/1361-648X/ad7218

Lalhum Hima, Bernard Lalroliana, Lalmuan Chhana, R Zosiamliana, D P Rai, Ramesh Chandra Tiwari, Lalhriat Zuala

{"title":"Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A= Mn, Fe, Ni) compounds for sustainable energy materials.","authors":"Lalhum Hima, Bernard Lalroliana, Lalmuan Chhana, R Zosiamliana, D P Rai, Ramesh Chandra Tiwari, Lalhriat Zuala","doi":"10.1088/1361-648X/ad7218","DOIUrl":"https://doi.org/10.1088/1361-648X/ad7218","url":null,"abstract":"This work employs Density Functional Theory (DFT) to investigate the characteristics of ATiO3 (A= Mn, Fe, Ni) by utilizing GGA and DFT+U formalisms. Our results reveal that the investigated compounds exhibit a ground-state magnetic arrangement in the G-type antiferromagnetic configuration. Substitution of the A-site atoms along the row leads to a decrease in volume due to poor electronic shielding effects with transition metals. All systems investigated are stable under dynamical conditions, with no imaginary phonon. From the formation energy calculations, NiTiO3 was identified as the most formable and stable compound. DFT+U was most effective for FeTiO3, resulting in significantly wider bandgaps compared to the GGA-level bandgaps. Optical properties such as static dielectric constants, refractive index, and reflectivity were overestimated by the GGA when compared to DFT+U results. The absorption edges of FeTiO3, MnTiO3, and NiTiO3 were analyzed, with DFT+U showing delayed onset compared to GGA. FeTiO3 was found to be the most effective absorber within the visible spectrum according to DFT+U, while NiTiO3 was predicted to be the best absorber by GGA. Each compound's mechanical stability was tested and verified based on the Born criteria, with FeTiO3 exhibiting the highest elastic moduli under DFT+U, while NiTiO3 had the highest shear and Young's modulus according to GGA. Among the studied compounds, FeTiO3 is the best-performing and most efficient piezoelectric compound with e_16 = 5.418 C m^(-2) under DFT+U. Overall, the studied compounds demonstrate promising capabilities for a wide range of applications in the field of photovoltaic devices, and piezoelectric materials, due to their remarkable optical, and piezoelectric properties.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142017825","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

Hyperuniformity in Ashkin-Teller model. 阿什金-泰勒模型中的超均匀性

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-21 DOI: 10.1088/1361-648X/ad6c99

Indranil Mukherjee, P K Mohanty

引用次数: 0

Discovery of novel materials through machine learning. 通过机器学习发现新型材料。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-14 DOI: 10.1088/1361-648X/ad6bdb

Akinwumi Akinpelu, Mangladeep Bhullar, Yansun Yao

{"title":"Discovery of novel materials through machine learning.","authors":"Akinwumi Akinpelu, Mangladeep Bhullar, Yansun Yao","doi":"10.1088/1361-648X/ad6bdb","DOIUrl":"10.1088/1361-648X/ad6bdb","url":null,"abstract":"Experimental exploration of new materials relies heavily on a laborious trial-and-error approach. In addition to substantial time and resource requirements, traditional experiments and computational modelling are typically limited in finding target materials within the enormous chemical space. Therefore, creating innovative techniques to expedite material discovery becomes essential. Recently, machine learning (ML) has emerged as a valuable tool for material discovery, garnering significant attention due to its remarkable advancements in prediction accuracy and time efficiency. This rapidly developing computational technique accelerates the search and optimization process and enables the prediction of material properties at a minimal computational cost, thereby facilitating the discovery of novel materials. We provide a comprehensive overview of recent studies on discovering new materials by predicting materials and their properties using ML techniques. Beginning with an introduction of the fundamental principles of ML methods, we subsequently examine the current research landscape on the applications of ML in predicting material properties that lead to the discovery of novel materials. Finally, we discuss challenges in employing ML within materials science, propose potential solutions, and outline future research directions.","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141897655","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

On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu₅structure^. 基于 CaCu5 结构的无 4f 铁磁体中磁各向异性的起源。

IF 2.3 4区物理与天体物理

Journal of Physics: Condensed Matter Pub Date : 2024-08-14 DOI: 10.1088/1361-648X/ad673a

German D Samolyuk, K D Belashchenko, David S Parker

引用次数: 0