68 research outputs found
STEM materials: a new frontier for an intelligent sustainable world
Materials are addressed as possible enablers for solutions to many global societal challenges. A foresight exercise has been conducted to identify research paths to design, with a new approach, a generation of materials which can provide multi-functionalities. These material systems have been named ???stem???, in analogy to living cells where a base of primitive units can be designed and assembled for self-reacting to external inputs. These materials will embed a concept of ???internet in things???, where their processing capacity will enable the systems to interact with the environment and express diverse functionalities. Stem materials do not exist yet, but many clues from diferent theoretical and experimental results suggest they can be developed, and because living organisms exist. This article aims at launching this new approach and promoting the structuring of a multi-disciplinary community to fll the research gaps
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
Predictions of observable properties by density-functional theory
calculations (DFT) are used increasingly often in experimental condensed-matter
physics and materials engineering as data. These predictions are used to
analyze recent measurements, or to plan future experiments. Increasingly more
experimental scientists in these fields therefore face the natural question:
what is the expected error for such an ab initio prediction? Information and
experience about this question is scattered over two decades of literature. The
present review aims to summarize and quantify this implicit knowledge. This
leads to a practical protocol that allows any scientist - experimental or
theoretical - to determine justifiable error estimates for many basic property
predictions, without having to perform additional DFT calculations. A central
role is played by a large and diverse test set of crystalline solids,
containing all ground-state elemental crystals (except most lanthanides). For
several properties of each crystal, the difference between DFT results and
experimental values is assessed. We discuss trends in these deviations and
review explanations suggested in the literature. A prerequisite for such an
error analysis is that different implementations of the same first-principles
formalism provide the same predictions. Therefore, the reproducibility of
predictions across several mainstream methods and codes is discussed too. A
quality factor Delta expresses the spread in predictions from two distinct DFT
implementations by a single number. To compare the PAW method to the highly
accurate APW+lo approach, a code assessment of VASP and GPAW with respect to
WIEN2k yields Delta values of 1.9 and 3.3 meV/atom, respectively. These
differences are an order of magnitude smaller than the typical difference with
experiment, and therefore predictions by APW+lo and PAW are for practical
purposes identical.Comment: 27 pages, 20 figures, supplementary material available (v5 contains
updated supplementary material
Big-Data-Driven Materials Science and its FAIR Data Infrastructure
This chapter addresses the forth paradigm of materials research -- big-data
driven materials science. Its concepts and state-of-the-art are described, and
its challenges and chances are discussed. For furthering the field, Open Data
and an all-embracing sharing, an efficient data infrastructure, and the rich
ecosystem of computer codes used in the community are of critical importance.
For shaping this forth paradigm and contributing to the development or
discovery of improved and novel materials, data must be what is now called FAIR
-- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets
the stage for advances of methods from artificial intelligence that operate on
large data sets to find trends and patterns that cannot be obtained from
individual calculations and not even directly from high-throughput studies.
Recent progress is reviewed and demonstrated, and the chapter is concluded by a
forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W.
Andreoni), Springer 2018/201
Quantum surface-response of metals revealed by acoustic graphene plasmons
A quantitative understanding of the electromagnetic response of materials is essential for the precise engineering of maximal, versatile, and controllable light-matter interactions. Material surfaces, in particular, are prominent platforms for enhancing electromagnetic interactions and for tailoring chemical processes. However, at the deep nanoscale, the electromagnetic response of electron systems is significantly impacted by quantum surface-response at material interfaces, which is challenging to probe using standard optical techniques. Here, we show how ultraconfined acoustic graphene plasmons in graphene-dielectric-metal structures can be used to probe the quantum surface-response functions of nearby metals, here encoded through the so-called Feibelman d-parameters. Based on our theoretical formalism, we introduce a concrete proposal for experimentally inferring the low-frequency quantum response of metals from quantum shifts of the acoustic graphene plasmons dispersion, and demonstrate that the high field confinement of acoustic graphene plasmons can resolve intrinsically quantum mechanical electronic length-scales with subnanometer resolution. Our findings reveal a promising scheme to probe the quantum response of metals, and further suggest the utilization of acoustic graphene plasmons as plasmon rulers with angstrom-scale accuracy. Knowledge of the quantum response of materials is essential for designing light-matter interactions at the nanoscale. Here, the authors report a theory for understanding the impact of metallic quantum response on acoustic graphene plasmons and how such response could be inferred from measurements.N.A.M. is a VILLUM Investigator supported by VILLUM FONDEN (Grant No. 16498) and Independent Research Fund Denmark (Grant No. 7026-00117B). The Center for Nano Optics is financially supported by the University of Southern Denmark (SDU 2020 funding). The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (Project No. DNRF103). This work was partly supported by the Army Research Office through the Institute for Soldier Nanotechnologies under Contract No. W911NF-18-2-0048. N.M.R.P. acknowledges support from the European Commission through the project "Graphene-Driven Revolutions in ICT and Beyond" (No. 881603, Core 3), COMPETE 2020, PORTUGAL 2020, FEDER and the Portuguese Foundation for Science and Technology (FCT) through project POCI-01-0145-FEDER028114 and through the framework of the Strategic Financing UID/FIS/04650/2019. F.H. L.K. acknowledges financial support from the Government of Catalonia through the SGR grant and from the Spanish Ministry of Economy and Competitiveness (MINECO) through the Severo Ochoa Programme for Centres of Excellence in R&D (SEV-20150522), support by Fundacio Cellex Barcelona, Generalitat de Catalunya through the CERCA program, and the MINECO grants Plan Nacional (FIS2016-81044-P) and the Agency for Management of University and Research Grants (AGAUR) 2017 SGR 1656. Furthermore, the research leading to these results has received funding from the European Union's Horizon 2020 program under the Graphene Flagship Grant Agreements No. 785219 (Core 2) and no. 881603 (Core 3), and the Quantum Flagship Grant No. 820378. This work was also supported by the ERC TOPONANOP (Grant No. 726001)
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
In the past decades many density-functional theory methods and codes adopting
periodic boundary conditions have been developed and are now extensively used
in condensed matter physics and materials science research. Only in 2016,
however, their precision (i.e., to which extent properties computed with
different codes agree among each other) was systematically assessed on
elemental crystals: a first crucial step to evaluate the reliability of such
computations. We discuss here general recommendations for verification studies
aiming at further testing precision and transferability of
density-functional-theory computational approaches and codes. We illustrate
such recommendations using a greatly expanded protocol covering the whole
periodic table from Z=1 to 96 and characterizing 10 prototypical cubic
compounds for each element: 4 unaries and 6 oxides, spanning a wide range of
coordination numbers and oxidation states. The primary outcome is a reference
dataset of 960 equations of state cross-checked between two all-electron codes,
then used to verify and improve nine pseudopotential-based approaches. Such
effort is facilitated by deploying AiiDA common workflows that perform
automatic input parameter selection, provide identical input/output interfaces
across codes, and ensure full reproducibility. Finally, we discuss the extent
to which the current results for total energies can be reused for different
goals (e.g., obtaining formation energies).Comment: Main text: 23 pages, 4 figures. Supplementary: 68 page
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