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Calculation and interpretation of classical turning surfaces in solids

npj Computational Materials 2021年第1期7卷 229-238页

作者： Aaron D.Kaplan Stewart J.Clark Kieron Burke john p.perdew Department of physics Temple UniversityPhiladelphiaPA 19122USA Centre for Materials physics Durham UniversityDurham DH13LEUK Departments of Chemistry and physics University of CaliforniaIrvineCA 92697USA Departments of physics and Chemistry Temple UniversityPhiladelphiaPA 19122USA

Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions(CARs)from classically forbidden regions(CFRs).They are useful for understanding many chemical properties of molecules but need not exist in solids,where the density never decays to *** equilibrium geometries,we find that CFRs are absent in perfect metals,rare in covalent semiconductors at equilibrium,but common in ionic and molecular *** all materials,CFRs appear or grow as the internuclear distances are uniformly *** can also appear at a monovacancy in a *** with several approximate density functionals and codes confirm these behaviors.A classical picture of conduction suggests that CARs should be connected in metals,and disconnected in wide-gap insulators,and is confirmed in the limits of extreme compression and ***,many semiconductors have no CFR at equilibrium,a key finding for density functional ***,a strong correlation with insulating behavior can still be ***,equilibrium bond lengths for all cases can be estimated from the bond type and the sum of the classical turning radii of the free atoms or ions.

关键词： turning solids expanded

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Efficient first-principles prediction of solid stability:Towards chemical accuracy

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npj Computational Materials 2018年第1期4卷 591-596页

作者： Yubo Zhang Daniil A.Kitchaev Julia Yang Tina Chen Stephen T.Dacek Rafael A.Sarmiento-pérez Maguel A.L.Marques Haowei peng Gerbrand Ceder john p.perdew Jianwei Sun Department of physics and Engineering physics Tulane UniversityNew OrleansLA 70118USA Department of Materials Science and Engineering MITCambridgeMA 02139USA Materials Science Division LBNLBerkeleyCA 94720USA Department of Materials Science and Engineering UC BerkeleyBerkeleyCA 94720USA Institute of physical Chemistry and National Center for Computational Design and Discovery of Novel Materials Department of ChemistryUniversity of BaselKlingelbergstrBasel 804056Switzerland Institut für physik Martin-Luther-Universität Halle-WittenbergHalle D-06099Germany Department of physics Temple UniversityPhiladelphiaPA 19122USA Department of Chemistry Temple UniversityPhiladelphiaPA 19122USA

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials *** ability to evaluate chemical stability,i.e.,whether a stoichiometry will persist in some chemical environment,and structure selection,*** crystal structure a stoichiometry will adopt,is critical to the prediction of materials synthesis,reactivity and ***,we demonstrate that density functional theory,with the recently developed strongly constrained and appropriately normed(SCAN)functional,has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds,while transition metal compounds are improved but remain a *** therefore offers a robust model for a significant portion of the periodic table,presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

关键词： properties stability chemical

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