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您的检索式：作者名="John P.Perdew"
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| 1 | Efficient first-principles prediction of solid stability:Towards chemical accuracy显示文摘The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science.The ability to evaluate chemical stability,i.e.,whether a stoichiometry will persist in some chemical environment,and structure selection,i.e.what crystal structure a stoichiometry will adopt,is critical to the prediction of materials synthesis,reactivity and properties.Here,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 challenge.SCAN 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. | 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 | 2018 | npj Computational Materials2018，，1： | 7 |
| 2 | Calculation and interpretation of classical turning surfaces in solids显示文摘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 zero.At equilibrium geometries,we find that CFRs are absent in perfect metals,rare in covalent semiconductors at equilibrium,but common in ionic and molecular crystals.In all materials,CFRs appear or grow as the internuclear distances are uniformly expanded.They can also appear at a monovacancy in a metal.Calculations 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 expansion.Surprisingly,many semiconductors have no CFR at equilibrium,a key finding for density functional construction.Nonetheless,a strong correlation with insulating behavior can still be inferred.Moreover,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. | Aaron D.Kaplan Stewart J.Clark Kieron Burke John P.Perdew | 2021 | npj Computational Materials2021，，1： | 0 |
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