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Transparent conducting materials discovery using high-throughput computing

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npj Computational Materials 2019年第1期5卷 606-618页

作者： Guillaume Brunin Francesco Ricci Viet-Anh Ha Gian-Marco Rignanese geoffroy hautier UCLouvain Institut de la Matière Condensée et des Nanosciences(IMCN)Chemin desÉtoiles 8Louvain-la-Neuve 1348Belgium

Transparent conducting materials(TCMs)are required in many applications from solar cells to transparent *** high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type ***,high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials *** this review,we discuss how this approach has been applied for identifying *** provide a brief overview of the different materials properties of importance for TCMs(e.g.,dopability,effective mass,and transparency)and present the ab initio techniques available to assess *** focus on the accuracy of the methodologies as well as their suitability for high-throughput ***,we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.

关键词： transparency conducting suitability

High-throughput computational discovery of In_(2)Mn_(2)O_(7) as a high Curie temperature ferromagnetic semiconductor for spintronics

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npj Computational Materials 2019年第1期5卷 529-535页

作者： Wei Chen Janine George Joel B.Varley Gian-Marco Rignanese geoffroy hautier Institute of Condensed Matter and Nanoscicence(IMCN) Universitécatholique de Louvain1348 Louvain-la-NeuveBelgium Lawrence Livermore National Laboratory LivermoreCA 94550USA

Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications(e.g.,in spin-filtering devices).In this work,we conduct a search for concentrated ferromagnetic semiconductors through highthroughput computational *** screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective *** identify the manganese pyrochlore oxide In_(2)Mn_(2)O_(7) as especially promising for spin transport as it combines low electron effective mass(0.29m0),a large exchange splitting of the conduction band(1.1 eV),stability in air,and a Curie temperature(about 130 K)among the highest of concentrated ferromagnetic *** rationalise the high performance of In_(2)Mn_(2)O_(7) by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O–2p,Mn–3d,and In–5s forming a dispersive conduction band while enhancing the Curie temperature.

关键词： temperature ferromagnetic semiconductors

The Thermoelectric Properties of n-Type Bismuth Telluride:Bismuth Selenide Alloys Bi_(2)Te_(3−x)Se_(x)

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Research 2020年第1期2020卷 724-738页

作者： Ian T.Witting Francesco Ricci Thomas C.Chasapis geoffroy hautier G.Jeffrey Snyder Department of Materials Science and Engineering Northwestern University2220 Campus DriveCook Hall 2036EvanstonIL 60208USA Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainLouvain-la-Neuve 1348Belgium

Alloying bismuth telluride with antimony telluride and bismuth selenide for p-and n-type materials,respectively,improves the thermoelectric quality factor for use in room temperature *** the electronic and thermal transports can vary substantially,the alloy composition is a key engineering *** n-type Bi_(2)Te_(3-x)Se_(x)alloy lags its p-type counterpart in thermoelectric performance and does not lend itself as readily to simple transport modeling which complicates *** literature data with recent results across the entire alloy composition range,the complex electronic structure dynamics and trends in lattice thermal conductivity are ***-orbit interaction plays a critical role in determining the position and degeneracy of the various conduction band *** behavior is incorporated into a two-band effective mass model to estimate the transport parameters in each *** alloy scattering model is utilized to demonstrate how phonon scattering behaves differently on either side of the intermediate ordered compound Bi2Te2Se due to chalcogen site occupancy *** parametrization of the electronic and thermal transports presented can be used in future optimization efforts.

关键词： alloy bismuth transport

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

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npj Computational Materials 2017年第1期3卷 417-423页

作者： Zachary M.Gibbs Francesco Ricci Guodong Li Hong Zhu Kristin Persson Gerbrand Ceder geoffroy hautier Anubhav Jain G.Jeffrey Snyder California Institute of Technology Division of Chemistry and Chemical EngineeringPasadenaCAUSA Institute of Condensed Matter and Nanosciences(IMCN) Universitécatholique de LouvainChemin desétoiles 8bte L7.03.01Louvain-la-NeuveBelgium Department of Materials Science and Engineering Northwestern University2220 Campus DriveEvanstonILUSA Department of Materials Science and Engineering Massachusetts Institute of Technology77 Massachusetts AvenueMassachusettsMAUSA Lawrence Berkeley National Lab 1 Cyclotron RoadBerkeleyCAUSA

The effective mass is a convenient descriptor of the electronic band structure used to characterize the density of states and electron transport based on a free electron *** effective mass is an excellent first-order descriptor in real systems,the exact value can have several definitions,each of which describe a different aspect of electron *** we use Boltzmann transport calculations applied to ab initio band structures to extract a density-of-states effective mass from the Seebeck Coefficient and an inertial mass from the electrical conductivity to characterize the band structure irrespective of the exact scattering *** identify a Fermi Surface Complexity Factor:N_(v)^(*)K^(*) from the ratio of these two masses,which in simple cases depends on the number of Fermi surface pockets eN_(v)^(*) T and their anisotropy K^(*),both of which are beneficial to high thermoelectric performance as exemplified by the high values found in *** Fermi Surface Complexity factor can be used in high-throughput search of promising thermoelectric materials.

关键词： mechanism materials Fermi

Visualizing temperature-dependent phase stability in high

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npj Computational Materials 2021年第1期 1375-1383页

作者： Daniel Evans Jiadong Chen George Bokas Wei Chen geoffroy hautier Wenhao Sun Department of Materials Science and Engineering University of MichiganAnn ArborMIUSA Institute of Condensed Matter and Nanosciences(IMCN) UCLouvainLouvain-La-NeuveBelgium Thayer School of Engineering Dartmouth CollegeHanoverNHUSA

High entropy alloys(HEAs)contain near equimolar amounts of five or more elements and are a compelling space for materials *** the design of HEAs,great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions,but this process is hindered by the difficulty of navigating stability relationships in high-component *** phase diagrams use barycentric coordinates to represent composition axes,which require(N–1)spatial dimensions to represent an N-component system,meaning that HEA systems with N>4 components cannot be readily ***,we propose forgoing barycentric composition axes in favor of two energy axes:a formation-energy axis and a‘reaction energy’*** Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N≥5 component *** use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching,and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.

关键词： stability phase thermodynamic

High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： Danny Broberg Kyle Bystrom Shivani Srivastava Diana Dahliah Benjamin A.D.Williamson Leigh Weston David O.Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A.Persson Mark Asta geoffroy hautier Materials Sciences Division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA Department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway Energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK Diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of Engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with Density Functional Theory(DFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of DFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

New frontiers for the materials genome initiative

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npj Computational Materials 2019年第1期5卷 776-798页

作者： Juan J.de Pablo Nicholas E.Jackson Michael A.Webb Long-Qing Chen Joel E.Moore Dane Morgan Ryan Jacobs Tresa Pollock Darrell G.Schlom Eric S.Toberer James Analytis Ismaila Dabo Dean M.DeLongchamp Gregory A.Fiete Gregory M.Grason geoffroy hautier Yifei Mo Krishna Rajan Evan J.Reed Efrain Rodriguez Vladan Stevanovic Jin Suntivich Katsuyo Thornton Ji-Cheng Zhao Institute for Molecular Engineering University of ChicagoChicagoIL 60615USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Physics University of CaliforniaBerkeleyBerkeleyCA 94720USA Department of Materials Science and Engineering University of Wisconsin-MadisonMadisonWI 53706USA Materials Department and Materials Research Laboratory University of CaliforniaSanta BarbaraCA 93106USA Department of Materials Science and Engineering Cornell UniversityIthacaNY 14853USA Department of Physics Colorado School of MinesGoldenCO 80401USA Materials Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Department of Physics University of Texas at AustinAustinTX 78712USA Department of Polymer Science and Engineering University of MassachusettsAmherstMA 01003USA Institute of Condensed Matter and Nanosciences UniversitéCatholique de Louvain1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering University of MarylandCollege ParkMD 20742USA Department of Materials Design and Innovation University of Buffalo–The State University of New YorkBuffaloNY 14260-5030USA Department of Materials Science and Engineering Stanford UniversityStanfordCA 94305USA Department of Chemistry and Biochemistry University of MarylandCollege ParkMD 20742USA Department of Metallurgical and Materials Engineering Colorado School of MinesGoldenCO 80401USA Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Materials Science and Engineering The Ohio State UniversityColumbusOH 43210USA

The Materials Genome Initiative(MGI)advanced a new paradigm for materials discovery and design,namely that the pace of new materials deployment could be accelerated through complementary efforts in theory,computation,and *** with numerous successes,new challenges are inviting researchers to refocus the efforts and approaches that were originally inspired by the *** May 2017,the National Science Foundation sponsored the workshop“Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation,Experiment,and Theory:Opening New Frontiers”to review accomplishments that emerged from investments in science and infrastructure under the MGI,identify scientific opportunities in this new environment,examine how to effectively utilize new materials innovation infrastructure,and discuss challenges in achieving accelerated materials research through the seamless integration of experiment,computation,and *** article summarizes key findings from the workshop and provides perspectives that aim to guide the direction of future materials research and its translation into societal impacts.

关键词： utilize frontier accomplishment

Changes in reproductive investment with altitude in an alpine plant

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Journal of Plant Ecology 2009年第3期2卷 125-134页

作者： Yann hautier Christophe F.Randin Jurg Stocklin Antoine Guisan Department of Ecology and Evolution University of LausanneBaˆtiment BiophoreCH-1015 LausanneSwitzerland Institute of Botany University of BaselSchoenbeinstrasse 6CH-4056 BaselSwitzerland Present address:Institute of environmental Sciences University of ZurichWinterthurerstrasse 190CH-8057 ZurichSwitzerland

Aims In perennial species,the allocation of resources to reproduction results in a reduction of allocation to vegetative growth and,therefore,impacts future reproductive *** a consequence,variation in this trade-off is among the most important driving forces in the life-history evolution of perennial plants and can lead to locally adapted *** addition to genetic variation,phenotypic plasticity might also contribute to local adaptation of plants to local conditions by mediating changes in reproductive *** on the importance of genetic and environmental effects on the tradeoff between reproduction and vegetative growth is therefore essential to understand how plants may respond to environmental *** We conducted a transplant experiment along an altitudinal gradient from 425to1921 min the frontrange of the Western Alps of Switzerland to assess the influence of both altitudinal origin of populations and altitude of growing site on growth,reproductive investment and local adaptation in Poa *** findings In our study,the investment in reproduction increased with plant *** growth and the relative importance of reproductive investment decreased in populations originating from higher altitudes compared to populations originating from lower *** changes in reproductive investment were mainly explained by differences in plant *** contrast to genetic effects,phenotypic plasticity of all traits measured was low and not related to *** a result,the population from the lowest altitude of origin performed best at all *** results indicate that in *** genetic differences in growth and reproductive investment are related to local conditions affecting growth,*** competition and soil moisture content.

关键词： Poa alpina transplantation altitudinal gradient genetic diversity phenotypic plasticity

Rational Materials Design by Materials Genome Approach and Its Application in Rechargeable Batteries

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Rational Materials Design by Materials Genome Approach and I...