{"title":"Exploring negative linear compressibility in the orthorhombic polymorph of ScF3 space group C222 under high pressure","authors":"Houda El Hyani, Haris Habib, Li Gong","doi":"10.1007/s00894-025-06468-8","DOIUrl":null,"url":null,"abstract":"<p>This study investigates the orthorhombic polymorph of ScF<sub>3</sub> (<i>C222</i>) under hydrostatic pressure, revealing negative linear compressibility (NLC) along the <i>b</i>-axis. First-principles calculations show anisotropic expansion (<i>b</i>-axis) and contraction (<i>a</i>-, <i>c</i>-axes), with compressibility coefficients quantified up to 40 GPa. The findings advance the understanding of pressure-induced behaviors in ScF<sub>3</sub> and its potential for functional materials design.</p><p>First-principles calculations were performed using density functional theory (DFT) within the generalized gradient approximation (GGA) framework as implemented in CASTEP. Lattice parameters and elastic properties were computed under varying pressure conditions. The Pascal program was used to determine compressibility coefficients and analyze NLC behavior. Computational settings, including energy cutoffs, k-point sampling, and convergence criteria, were optimized for accuracy and stability.\n</p>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 9","pages":""},"PeriodicalIF":2.5000,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-025-06468-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
This study investigates the orthorhombic polymorph of ScF3 (C222) under hydrostatic pressure, revealing negative linear compressibility (NLC) along the b-axis. First-principles calculations show anisotropic expansion (b-axis) and contraction (a-, c-axes), with compressibility coefficients quantified up to 40 GPa. The findings advance the understanding of pressure-induced behaviors in ScF3 and its potential for functional materials design.
First-principles calculations were performed using density functional theory (DFT) within the generalized gradient approximation (GGA) framework as implemented in CASTEP. Lattice parameters and elastic properties were computed under varying pressure conditions. The Pascal program was used to determine compressibility coefficients and analyze NLC behavior. Computational settings, including energy cutoffs, k-point sampling, and convergence criteria, were optimized for accuracy and stability.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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