The first principles calculation of transport coefficients [PDF]
Physical Review Letters, 1998 We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations.
Alfe`, Dario, Gillan, Michael J.
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First principles calculation of lithium-phosphorus co-doped diamond [PDF]
Condensed Matter Physics, 2013 We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the bonding ...
Q.Y. Shao, G.W. Wang, J. Zhang, K.G. Zhu
doaj +5 more sources
First Principles Calculation for Photocatalytic Activity of GaAs Monolayer. [PDF]
Sci Rep, 2020 Solar energy hydrogen production is one of the best solutions for energy crisis. Therefore, finding effective photocatalytic materials that are able to split water under the sunlight is a hot topic in the present research fields. In addition, theoretical
Rouzhahong Y +4 more
europepmc +2 more sources
Efficient calculation of carrier scattering rates from first principles [PDF]
Nature Communications, 2021 It is difficult to compute the transport properties of a broad array of complex materials both accurately and inexpensively. Here, the authors develop a computationally efficient method for calculating carrier scattering rates of semiconductors, with ...
Alex M. Ganose +5 more
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Automating first-principles phase diagram calculations [PDF]
Journal of Phase Equilibria, 2002 Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory,” where materials could be designed from first principles without relying on experimental input.
Ceder, G., van de Walle, A.
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First-principles calculations on dislocations in MgO
Science and Technology of Advanced MaterialsWhile ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara +2 more
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First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe [PDF]
Physical Review Letters, 2003 We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states.
A. H. MacDonald +15 more
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First Principles Calculation of the Entropy of Liquid Aluminum [PDF]
Entropy, 2019 The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multi-particle correlation functions can be interpreted as a hierarchy of information measures ...
Michael Widom, Michael Gao
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First-Principles Calculation of Thermal Transport in the Metal/Graphene System [PDF]
, 2013 Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations.
Cho, K. +6 more
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First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter [PDF]
Journal of Materials Research and Technology, 2021 We have synthesized Gd2FeCrO6 (GFCO) double perovskite which crystallized in monoclinic structure with P21/n space group. The UV-visible and photoluminescence spectroscopic analyses confirmed its direct band gap semiconducting nature.
Subrata Das, M. Bhuyan, M. Basith
semanticscholar +1 more source