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Two-Layer High-Throughput:Effective Mass Calculations Including Warping

Engineering 2022年第3期8卷 74-80页

作者： Andrew Supka Nicholas A.Mecholsky marco Buongiorno Nardelli Stefano Curtarolo marco fornari Department of Physics&Science of Advanced Materials Program Central Michigan UniversityMount PleasantMI 48859USA Department of Physics&Vitreous State Laboratory The Catholic University of AmericaWashingtonDC 20064USA Department of Physics&Department of Chemistry University of North TexasDentonTX 76203USA Center for Autonomous Materials Design Duke UniversityDurhamNC 27708USA Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNC 27708USA

In this paper,we perform two-layer high-throughput *** 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 *** 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 *** introduce several methods to compute the effective masses from first principles and compare them to each *** 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 *** demonstrate the need to consider the band structure in its full complexity and the value of complementary approaches to compute the effective *** also provide computational evidence that warping occurs only in the presence of degeneracies.

关键词： High-throughput Electronic structure Band warping Effective mass

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Coordination corrected ab initio formation enthalpies

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npj Computational Materials 2019年第1期5卷 633-644页

作者： Rico Friedrich Demet Usanmaz Corey Oses Andrew Supka marco fornari marco Buongiorno Nardelli Cormac Toher Stefano Curtarolo Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNC 27708USA Center for Materials Genomics Duke UniversityDurhamNC 27708USA Department of Physics and Science of Advanced Materials Program Central Michigan UniversityMount PleasantMI 48859USA Department of Physics and Department of Chemistry University of North TexasDentonTX 76203USA Materials Science Electrical EngineeringPhysics and ChemistryDuke UniversityDurhamNC 27708USA Fritz-Haber-Institut der Max-Planck-Gesellschaft 14195 Berlin-DahlemGermany

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials *** several classes of systems(***)standard density functional theory produces incorrect *** 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 *** 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 *** 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 *** zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs—largely canceling each other.

关键词： corrected vibrational oxides

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An efficient and accurate framework for calculating lattice thermal conductivity of solids:AFLOW-AAPL Automatic Anharmonic Phonon Library

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npj Computational Materials 2017年第1期3卷 79-88页

作者： Jose J.Plata Pinku Nath Demet Usanmaz Jesus Carrete Cormac Toher Maarten de Jong Mark Asta marco fornari marco Buongiorno Nardelli Stefano Curtarolo Department of Mechanical Engineering and Materials Science Duke UniversityDurhamNC 27708USA Institute of Materials Chemistry TU WienA-1060 ViennaAustria Department of Materials Science and Engineering University of CaliforniaBerkeley210 Hearst Memorial Mining BuildingBerkeleyUSA SpaceX 1 Rocket RoadHawthorneCA 90250USA Department of Physics and Science of Advanced Materials Program Central Michigan UniversityMount PleasantMI 48859USA Department of Physics and Department of Chemistry University of North TexasDentonTXUSA Materials Science Electrical EngineeringPhysics and ChemistryDuke UniversityDurhamNC 27708USA

One of the most accurate approaches for calculating lattice thermal conductivity,κ_(l),is solving the Boltzmann transport equation starting from third-order anharmonic force *** addition to the underlying approximations of ab-initio parameterization,two main challenges are associated with this path:high computational costs and lack of automation in the frameworks using this methodology,which affect the discovery rate of novel materials with ad-hoc ***,the Automatic Anharmonic Phonon Library(AAPL)is *** efficiently computes interatomic force constants by making effective use of crystal symmetry analysis,it solves the Boltzmann transport equation to obtain κ_(l),and allows a fully integrated operation with minimum user intervention,a rational addition to the current high-throughput accelerated materials development framework ***“experiment ***”study of the approach is shown,comparing accuracy and speed with respect to other available packages,and for materials characterized by strong electron localization and *** AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

关键词： properties. harmonic calculating

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