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您的检索式：作者名="Andrew Supka"
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| 1 | Coordination corrected ab initio formation enthalpies显示文摘The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design.For several classes of systems(e.g.oxides)standard density functional theory produces incorrect values.Here we propose the“coordination corrected enthalpies”method(CCE),based on the number of nearest neighbor cation–anion bonds,and also capable of correcting relative stability of polymorphs.CCE uses calculations employing the Perdew,Burke and Ernzerhof(PBE),local density approximation(LDA)and strongly constrained and appropriately normed(SCAN)exchange correlation functionals,in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects.The benchmark,performed on binary and ternary oxides(halides),shows very accurate room temperature results for all functionals,with the smallest mean absolute error of 27(24)meV/atom obtained with SCAN.The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs—largely canceling each other. | Rico Friedrich Demet Usanmaz Corey Oses Andrew Supka Marco Fornari Marco Buongiorno Nardelli Cormac Toher Stefano Curtarolo | 2019 | npj Computational Materials2019，，1： | 3 |
| 2 | Two-Layer High-Throughput:Effective Mass Calculations Including Warping显示文摘In this paper,we perform two-layer high-throughput calculations.In the first layer,which involves changing the crystal structure and/or chemical composition,we analyze selected Ⅲ-Ⅴ semiconductors,filled and unfilled skutterudites,as well as rock salt and layered chalcogenides.The second layer searches the full Brillouin zone(BZ)for critical points within 1.5 eV(1 eV=1.602176×10^(-19)J)of the Fermi level and characterizes those points by computing the effective masses.We introduce several methods to compute the effective masses from first principles and compare them to each other.Our approach also includes the calculation of the density-of-states effective masses for warped critical points,where traditional approaches fail to give consistent results due to an underlying non-analytic behavior of the critical point.We demonstrate the need to consider the band structure in its full complexity and the value of complementary approaches to compute the effective masses.We also provide computational evidence that warping occurs only in the presence of degeneracies. | Andrew Supka Nicholas A.Mecholsky Marco Buongiorno Nardelli Stefano Curtarolo Marco Fornari | 2022 | Engineering2022，8，3： | 0 |
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