Journal of physics. Condensed matter : an Institute of Physics journal最新文献

VASP plugins: linking the Viennaab-initioSimulation Package with Python. VASP插件：将Viennaab-initioSimulation包与Python连接起来。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeaf99

Sudarshan Vijay, Martijn Marsman, Georg Kresse, Martin Schlipf

{"title":"VASP plugins: linking the Viennaab-initioSimulation Package with Python.","authors":"Sudarshan Vijay, Martijn Marsman, Georg Kresse, Martin Schlipf","doi":"10.1088/1361-648X/aeaf99","DOIUrl":"https://doi.org/10.1088/1361-648X/aeaf99","url":null,"abstract":"Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use of compiled languages such as Fortran. These production codes, while optimized for high-performance computing clusters, present significant hurdles for software development and rapid prototyping, often requiring deep expertise in the code's internal structure to modify. To address this challenge, we present a Python plugin infrastructure for the Viennaab-initioSimulation Package (VASP) that combines computational efficiency with the flexibility of high-level scripting. Our architecture uses a C++ intermediate layer andto expose VASP data asarrays via shared memory buffers, ensuring high performance without data duplication. We implement two categories of plugins: those that modify quantities at the end of each converged self-consistent field (SCF) cycle, such as,and, and those that operate during the SCF cycle, such as. We demonstrate the utility of our implementation through three applications, structure relaxation using thelibrary, implementing an implicit solvent model, and adding thedispersion corrections. For a representative post-SCF plugin (), this coupling introduces a callback overhead of well underper ionic step relative to a natively linked implementation. This infrastructure effectively bridges the gap between high-performance electronic structure routines and the widespread scientific Python ecosystem.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":"38 41","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149229789","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

Band gap modulation via interlayer twist angle in semiconductor hydrogenated borophene. 半导体氢化硼苯的层间扭角带隙调制。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeb0f9

Lucas H S Cabral, Carlos Maciel O Bastos, Alexandre C Dias, Luiz A Ribeiro Júnior, Rafael Besse

{"title":"Band gap modulation via interlayer twist angle in semiconductor hydrogenated borophene.","authors":"Lucas H S Cabral, Carlos Maciel O Bastos, Alexandre C Dias, Luiz A Ribeiro Júnior, Rafael Besse","doi":"10.1088/1361-648X/aeb0f9","DOIUrl":"10.1088/1361-648X/aeb0f9","url":null,"abstract":"Borophene is a compelling 2D material known for its considerable structural diversity, and its lack of a band gap can be overcome by synthesis of hydrogenated borophene, also known as borophane. However, with the realization of semiconductor borophane polymorphs, understanding the mechanisms controlling their band gaps is fundamental, particularly in vertically stacked architectures, where the role of interlayer coupling must be fully elucidated. Here, we investigate the electronic properties of semiconductor borophane bilayers in different stacking arrangements using density functional theory calculations. Our results show weak interlayer binding, with minor effects on bond lengths, low exfoliation energies, and little charge redistribution. In contrast, interlayer coupling of electron states plays an important role in band gaps, mainly by modifying the conduction bands, an effect strongly influenced by the stacking configuration. The linear optical response also depends on the interlayer twist angle and is strongly affected by excitonic effects in this material. These findings establish a fundamental framework for band gap engineering in borophene-based architectures, paving the way for their integration into next-generation nanoelectronic and optoelectronic devices.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":"38 42","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225753","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

Contemporary insights into electronic structure and microscopic transport in nodal-line semimetals. 节线半金属中电子结构和微观输运的当代见解。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/ae9662

Ashutosh S Wadge, Pardeep K Tanwar, Giuseppe Cuono, Carmine Autieri

{"title":"Contemporary insights into electronic structure and microscopic transport in nodal-line semimetals.","authors":"Ashutosh S Wadge, Pardeep K Tanwar, Giuseppe Cuono, Carmine Autieri","doi":"10.1088/1361-648X/ae9662","DOIUrl":"10.1088/1361-648X/ae9662","url":null,"abstract":"Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals (NLSMs) are distinguished by band crossings that extend along one-dimensional lines in momentum space rather than occurring at discrete points, forming closed loops, chains, or extended lines. The stability of these nodal structures is governed by crystalline symmetries such as mirror, spin-rotation, and nonsymmorphic operations, which give rise to characteristic topological invariants and surface states, including drumhead-like bands. In this review, we present a comprehensive overview of the theoretical framework and experimental realization of NLSMs, with particular emphasis on symmetry protection and the consequences of symmetry breaking. We discuss the classification of nodal-line structures, their evolution into other topological phases, and their signatures in electronic structure measurements and transport phenomena. Special attention is given to insights obtained from angle-resolved photoemission spectroscopy and related probes. By bringing together symmetry analysis, band topology, and experimental observations, this review aims to clarify the relationship between topology, magnetism, and measurable electronic responses in NLSMs. These considerations highlight their potential as a versatile platform for next-generation topological electronic functionalities and emergent quantum phenomena beyond conventional paradigms.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148687591","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

2DNL dynamical response of the magnetoelectrically driven dimerized XXZ-chain. 磁电驱动二聚xxz链的动力学响应。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeb697

Wolfram Brenig

引用次数: 0

Structures, properties, and applications of two-dimensional C₃N and derivatives. 二维C3N及其衍生物的结构、性质和应用。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeab1c

Liang Zhao, Wenjie Huo, Zhe Zhang, Zonglin Gu, Yusong Tu

{"title":"Structures, properties, and applications of two-dimensional C3N and derivatives.","authors":"Liang Zhao, Wenjie Huo, Zhe Zhang, Zonglin Gu, Yusong Tu","doi":"10.1088/1361-648X/aeab1c","DOIUrl":"10.1088/1361-648X/aeab1c","url":null,"abstract":"The newly synthesized two-dimensional (2D) carbon nitride with the stoichiometric formula, C3N, has attracted extensive attention due to its unusual properties, including high stiffness, remarkable thermal stability and conductivity, enhanced interfacial chemical activity, and promising applications in energy storage and catalysis. Despite its graphene-like honeycomb lattice, C3N exhibits an intrinsic heterogeneous surface morphology where each phenyl ring is encircled by six nitrogen atoms, presenting a disruptedπ-bond network, charge polarization, and a non-uniform potential surface. In this review, we summarize recent experimental progress and theoretical insights into the electronic, mechanical, thermal, and adsorption properties of 2D C3N and its derivatives, ranging from chemically functionalized C3N, doped C3N, C3N bilayers, and quantum dots to van der Waals heterostructures. We further discuss their potential applications in photocatalysis, electrocatalysis, battery electrodes, gas sensors, and biological systems.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149027423","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

Novel phases and superconductivity in indium sulfides under pressure. 压力下硫化铟的新相和超导性。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeae00

Bangshuai Zhu, Dexi Shao, Cuiying Pei, Qi Wang, Juefei Wu, Yanpeng Qi

{"title":"Novel phases and superconductivity in indium sulfides under pressure.","authors":"Bangshuai Zhu, Dexi Shao, Cuiying Pei, Qi Wang, Juefei Wu, Yanpeng Qi","doi":"10.1088/1361-648X/aeae00","DOIUrl":"10.1088/1361-648X/aeae00","url":null,"abstract":"Recent studies of sulfides have highlighted their potential for exploring unique superconductors under pressure. Here we combine crystal structure predictions withab initiocalculations on the crystal structures, electronic structures and superconducting properties of the In-S system within 80 GPa. We predicted six unique In-S sulfides within five stoichiometries. Among them, In2S-C2/m,InS-Fm-3mand InS-Pmmnare thermodynamically stable within certain pressure ranges, whereas In3S-P4/nmm, InS5-P21/mand InS6-P-6 are meta-stable. With the increase of S content, we can observe varied contributions to electronic structures from In and S atoms, and the S-rich phases correspond to better superconductivity in our predicted In-S sulfides. In particular, the S-rich sulfides of InS5-P21/mand InS6-P-6 stand out with the estimatedTcof about 11 K at 40 GPa and 13 K at 20 GPa, respectively. By analyzing the correlation between bond strength andTcvalues of other six binary sulfide systems, we summarized preliminary strategies for designing superconducting sulfides. Our work is helpful for further understanding the phase diagram of In-S system under high pressure, and could provide theoretical support for studying unique superconducting sulfides in experiments.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149083782","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

The challenging path toward high-temperature quantum anomalous hall effect in MnBi₂Te₄. MnBi2Te4中高温量子反常霍尔效应的挑战之路。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeb217

Liangcai Xu, Yuetan Li, Zichen Lian, Jinsong Zhang

{"title":"The challenging path toward high-temperature quantum anomalous hall effect in MnBi2Te4.","authors":"Liangcai Xu, Yuetan Li, Zichen Lian, Jinsong Zhang","doi":"10.1088/1361-648X/aeb217","DOIUrl":"10.1088/1361-648X/aeb217","url":null,"abstract":"Since its experimental discovery as an intrinsic antiferromagnetic topological insulator in 2019, the MnBi2Te4family of materials has greatly propelled the development of condensed matter physics over the past several years. This family naturally integrates long-range magnetic order with topological band structure within a two-dimensional van der Waals layered material, providing an unprecedentedly clean platform for exploring quantum phenomena such as axion insulators, the quantum anomalous Hall effect, and the topological magnetoelectric effect. However, the transition from fundamental research to practical applications, particularly the realization of high-temperature quantum effects, is confronted with severe challenges in intrinsic defects, magnetic ground-state tuning, and electronic structure engineering. This article aims to review the current development status of the MnBi2Te4family, focusing on its core quantum phenomena, recent revolutionary breakthroughs in sample preparation techniques, and diverse tuning methods. On this basis, we outline possible pathways toward high-temperature quantum effects through innovations in material synthesis, interface engineering, and multi-strategy tuning and heterostructure engineering.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149140284","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

Stress calculation in linear scaling DFT: convergence and dynamics. 线性标度DFT中的应力计算：收敛性和动态性。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeae97

Shereif Y Mujahed, Tsuyoshi Miyazaki, David R Bowler

引用次数: 0

Spin-dependent electron transfer through a ring-wire coupled junction: role of in-plane electric field. 通过环线耦合结的自旋相关电子转移：面内电场的作用。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeb0fa

Prabhab Patra, Santanu K Maiti

{"title":"Spin-dependent electron transfer through a ring-wire coupled junction: role of in-plane electric field.","authors":"Prabhab Patra, Santanu K Maiti","doi":"10.1088/1361-648X/aeb0fa","DOIUrl":"10.1088/1361-648X/aeb0fa","url":null,"abstract":"We study spin-dependent transport in a hybrid magnetic system, where a non-magnetic (NM) wire is coupled to a side-attached antiferromagnetic mesoscopic ring, placed between two non-magnetic electrodes subject to an in-plane electric field oriented perpendicular to the NM wire. The system is described within a tight-binding framework, and transport properties are computed using the non-equilibrium Green's function formalism. We consider two junction configurations distinguished by the ring-wire coupling: a single-coupled junction and a double-coupled junction. In the single-coupled configuration, the coupling geometry alone breaks the spin symmetry, yielding a finite spin polarization (SP) even without any external field. The in-plane electric field further enhances the symmetry breaking in both configurations, serving as an efficient tuning parameter that drives the SP nearlyin the low-bias region. In the double-coupled configuration, spin symmetry is preserved in the absence of the external field, and the electric field acts as a sole source of symmetry breaking, producing a large SP. Finite temperature effects and different system sizes are examined, confirming the robustness of the observed features. To validate the findings over a wide parameter space, we considered different sets of parameters and found that the key signatures remain unchanged. Our results demonstrate that such hybrid structures are promising candidates for realizing an externally controllable spintronic device in low-dimensional systems.","PeriodicalId":520686,"journal":{"name":"Journal of physics. Condensed matter : an Institute of Physics journal","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149122781","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

Advances in altermagnet-based devices. 基于互感器的器件的进展。

Journal of physics. Condensed matter : an Institute of Physics journal Pub Date : 2026-10-20 DOI: 10.1088/1361-648X/aeaaba

ZhuangEn Fu, Weixiang Ye

引用次数: 0