Works matching IS 20573960 AND DT 2020 AND VI 6 AND IP 1

Results: 200

Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00468-3

By:

Dangić, Ðorđe;
Fahy, Stephen;
Savić, Ivana

Publication type:

Article

Electrically and magnetically switchable nonlinear photocurrent in РТ-symmetric magnetic topological quantum materials.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00462-9

By:

Wang, Hua;
Qian, Xiaofeng

Publication type:

Article

High-throughput phase-field simulations and machine learning of resistive switching in resistive random-access memory.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00455-8

By:

Zhang, Kena;
Wang, Jianjun;
Huang, Yuhui;
Chen, Long-Qing;
Ganesh, P.;
Cao, Ye

Publication type:

Article

Spin–valley Hall phenomena driven by Van Hove singularities in blistered graphene.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00470-9

By:

Farooq, M. Umar;
Hashmi, Arqum;
Ono, Tomoya;
Huang, Li

Publication type:

Article

Identification of crystal symmetry from noisy diffraction patterns by a shape analysis and deep learning.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00466-5

By:

Tiong, Leslie Ching Ow;
Kim, Jeongrae;
Han, Sang Soo;
Kim, Donghun

Publication type:

Article

Predicting the propensity for thermally activated β events in metallic glasses via interpretable machine learning.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00467-4

By:

Wang, Qi;
Ding, Jun;
Zhang, Longfei;
Podryabinkin, Evgeny;
Shapeev, Alexander;
Ma, Evan

Publication type:

Article

Toward room-temperature nanoscale skyrmions in ultrathin films.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00453-w

By:

Varentcova, Anastasiia S.;
von Malottki, Stephan;
Potkina, Maria N.;
Kwiatkowski, Grzegorz;
Heinze, Stefan;
Bessarab, Pavel F.

Publication type:

Article

A nonlinear magnonic nano-ring resonator.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00465-6

By:

Wang, Qi;
Hamadeh, Abbass;
Verba, Roman;
Lomakin, Vitaliy;
Mohseni, Morteza;
Hillebrands, Burkard;
Chumak, Andrii V.;
Pirro, Philipp

Publication type:

Article

Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00456-7

By:

Darvishi Kamachali, Reza;
Kwiatkowski da Silva, Alisson;
McEniry, Eunan;
Ponge, Dirk;
Gault, Baptiste;
Neugebauer, Jörg;
Raabe, Dierk

Publication type:

Article

Strain control of layer-resolved negative capacitance in superlattices.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00459-4

By:

Walter, Raymond;
Prosandeev, Sergey;
Paillard, Charles;
Bellaiche, L.

Publication type:

Article

Automated calculation and convergence of defect transport tensors.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00463-8

By:

Swinburne, Thomas D.;
Perez, Danny

Publication type:

Article

Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00438-9

By:

Ren, Cui-Lan;
Yang, Yang;
Li, Yong-Gang;
Huai, Ping;
Zhu, Zhi-Yuan;
Li, Ju

Publication type:

Article

Interpretable machine-learning strategy for soft-magnetic property and thermal stability in Fe-based metallic glasses.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00460-x

By:

Lu, Zhichao;
Chen, Xin;
Liu, Xiongjun;
Lin, Deye;
Wu, Yuan;
Zhang, Yibo;
Wang, Hui;
Jiang, Suihe;
Li, Hongxiang;
Wang, Xianzhen;
Lu, Zhaoping

Publication type:

Article

Uncertainty quantification and composition optimization for alloy additive manufacturing through a CALPHAD-based ICME framework.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00454-9

By:

Wang, Xin;
Xiong, Wei

Publication type:

Article

Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00457-6

By:

Shao, Jian;
Zhu, Wenpeng;
Zhang, Xiaoyue;
Zheng, Yue

Publication type:

Article

Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00458-5

By:

Tanaka, Tomonori;
Gohda, Yoshihiro

Publication type:

Article

Switchable Rashba anisotropy in layered hybrid organic–inorganic perovskite by hybrid improper ferroelectricity.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00450-z

By:

Wang, Fei;
Gao, Heng;
de Graaf, Coen;
Poblet, Josep M.;
Campbell, Branton J.;
Stroppa, Alessandro

Publication type:

Article

Dynamical amplification of electric polarization through nonlinear phononics in 2D SnTe.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00449-6

By:

Shin, Dongbin;
Sato, Shunsuke A.;
Hübener, Hannes;
De Giovannini, Umberto;
Park, Noejung;
Rubio, Angel

Publication type:

Article

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00452-x

By:

Chu, Kevin;
Foster, Michael E.;
Sills, Ryan B.;
Zhou, Xiaowang;
Zhu, Ting;
McDowell, David L.

Publication type:

Article

Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00451-y

By:

Hamdi, Hanen;
Thiering, Gergő;
Bodrog, Zoltán;
Ivády, Viktor;
Gali, Adam

Publication type:

Article

First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00448-7

By:

Swift, Michael W.;
Peelaers, Hartwin;
Mu, Sai;
Morton, John J. L.;
Van de Walle, Chris G.

Publication type:

Article

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00446-9

By:

Yu, Maituo;
Yang, Shuyang;
Wu, Chunzhi;
Marom, Noa

Publication type:

Article

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00447-8

By:

Mamun, Osman;
Winther, Kirsten T.;
Boes, Jacob R.;
Bligaard, Thomas

Publication type:

Article

Application of phase-field method in rechargeable batteries.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00445-w

By:

Wang, Qiao;
Zhang, Geng;
Li, Yajie;
Hong, Zijian;
Wang, Da;
Shi, Siqi

Publication type:

Article

Uncertainty quantification and reduction in metal additive manufacturing.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00444-x

By:

Wang, Zhuo;
Jiang, Chen;
Liu, Pengwei;
Yang, Wenhua;
Zhao, Ying;
Horstemeyer, Mark F.;
Chen, Long-Qing;
Hu, Zhen;
Chen, Lei

Publication type:

Article

Coherent spin transport through helical edge states of topological insulator.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00442-z

By:

Niyazov, R. A.;
Aristov, D. N.;
Kachorovskii, V. Yu.

Publication type:

Article

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00440-1

By:

Choudhary, Kamal;
Garrity, Kevin F.;
Reid, Andrew C. E.;
DeCost, Brian;
Biacchi, Adam J.;
Hight Walker, Angela R.;
Trautt, Zachary;
Hattrick-Simpers, Jason;
Kusne, A. Gilad;
Centrone, Andrea;
Davydov, Albert;
Jiang, Jie;
Pachter, Ruth;
Cheon, Gowoon;
Reed, Evan;
Agrawal, Ankit;
Qian, Xiaofeng;
Sharma, Vinit;
Zhuang, Houlong;
Kalinin, Sergei V.

Publication type:

Article

Insulator-to-conductor transition driven by the Rashba–Zeeman effect.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00441-0

By:

Tao, Lingling;
Tsymbal, Evgeny Y.

Publication type:

Article

Active learning for the power factor prediction in diamond-like thermoelectric materials.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00439-8

By:

Sheng, Ye;
Wu, Yasong;
Yang, Jiong;
Lu, Wencong;
Villars, Pierre;
Zhang, Wenqing

Publication type:

Article

Understanding the metal-to-insulator transition in La1−xSrxCoO3−δ and its applications for neuromorphic computing.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00437-w

By:

Zhang, Shenli;
Galli, Giulia

Publication type:

Article

Bimeron clusters in chiral antiferromagnets.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00435-y

By:

Li, Xiaoguang;
Shen, Laichuan;
Bai, Yuhao;
Wang, Junlin;
Zhang, Xichao;
Xia, Jing;
Ezawa, Motohiko;
Tretiakov, Oleg A.;
Xu, Xiaohong;
Mruczkiewicz, Michal;
Krawczyk, Maciej;
Xu, Yongbing;
Evans, Richard F. L.;
Chantrell, Roy W.;
Zhou, Yan

Publication type:

Article

Suppressing the ferroelectric switching barrier in hybrid improper ferroelectrics.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00436-x

By:

Li, Shutong;
Birol, Turan

Publication type:

Article

Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00434-z

By:

Miglio, Anna;
Brousseau-Couture, Véronique;
Godbout, Emile;
Antonius, Gabriel;
Chan, Yang-Hao;
Louie, Steven G.;
Côté, Michel;
Giantomassi, Matteo;
Gonze, Xavier

Publication type:

Article

Machine learning property prediction for organic photovoltaic devices.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00429-w

By:

Meftahi, Nastaran;
Klymenko, Mykhailo;
Christofferson, Andrew J.;
Bach, Udo;
Winkler, David A.;
Russo, Salvy P.

Publication type:

Article

Electrochemical drag effect on grain boundary motion in ionic ceramics.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00418-z

By:

Vikrant, K. S. N.;
Rheinheimer, Wolfgang;
García, R. Edwin

Publication type:

Article

Active learning of deep surrogates for PDEs: application to metasurface design.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00431-2

By:

Pestourie, Raphaël;
Mroueh, Youssef;
Nguyen, Thanh V.;
Das, Payel;
Johnson, Steven G.

Publication type:

Article

Application of a long short-term memory for deconvoluting conductance contributions at charged ferroelectric domain walls.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00426-z

By:

Holstad, Theodor S.;
Ræder, Trygve M.;
Evans, Donald M.;
Småbråten, Didirk R.;
Krohns, Stephan;
Schaab, Jakob;
Yan, Zewu;
Bourret, Edith;
van Helvoort, Antonius T. J.;
Grande, Tor;
Selbach, Sverre M.;
Agar, Joshua C.;
Meier, Dennis

Publication type:

Article

Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00432-1

By:

Baktash, Ardeshir;
Reid, James C.;
Roman, Tanglaw;
Searles, Debra J.

Publication type:

Article

A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00422-3

By:

Shen, Jimmy-Xuan;
Horton, Matthew;
Persson, Kristin A.

Publication type:

Article

Predicting aqueous stability of solid with computed Pourbaix diagram using SCAN functional.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00430-3

By:

Wang, Zhenbin;
Guo, Xingyu;
Montoya, Joseph;
Nørskov, Jens K.

Publication type:

Article

Dynamic disorder phonon scattering mediated by Cu atomic hopping and diffusion in Cu3SbSe3.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00421-4

By:

Wang, Chen;
Wu, Yixuan;
Pei, Yanzhong;
Chen, Yue

Publication type:

Article

Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00419-y

By:

Pan, Jinbo;
Yu, Jiabin;
Zhang, Yan-Fang;
Du, Shixuan;
Janotti, Anderson;
Liu, Chao-Xing;
Yan, Qimin

Publication type:

Article

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00428-x

By:

Torelli, Daniele;
Moustafa, Hadeel;
Jacobsen, Karsten W.;
Olsen, Thomas

Publication type:

Article

Compact representations of microstructure images using triplet networks.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00423-2

By:

Larmuseau, Michiel;
Sluydts, Michael;
Theuwissen, Koenraad;
Duprez, Lode;
Dhaene, Tom;
Cottenier, Stefaan

Publication type:

Article

On the mechanistic origins of maximum strength in nanocrystalline metals.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00425-0

By:

Gupta, Ankit;
Gruber, Jacob;
Rajaram, Satish S.;
Thompson, Gregory B.;
McDowell, David L.;
Tucker, Garritt J.

Publication type:

Article

Auxetic two-dimensional transition metal selenides and halides.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00424-1

By:

Pan, Jinbo;
Zhang, Yan-Fang;
Zhang, Jingda;
Banjade, Huta;
Yu, Jie;
Yu, Liping;
Du, Shixuan;
Ruzsinszky, Adrienn;
Hu, Zhenpeng;
Yan, Qimin

Publication type:

Article

Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00427-y

By:

Ning, Jinliang;
Zhu, Yanglin;
Kidd, Jamin;
Guan, Yingdong;
Wang, Yu;
Mao, Zhiqiang;
Sun, Jianwei

Publication type:

Article

Author Correction: Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm.

Published in:

2020

By:

Dunn, Alexander;
Wang, Qi;
Ganose, Alex;
Dopp, Daniel;
Jain, Anubhav

Publication type:

Correction Notice

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00420-5

By:

Cruz-Chú, Eduardo R.;
Villegas-Rodríguez, Gonzalo J.;
Jäger, Tobias;
Valentini, Luca;
Pugno, Nicola M.;
Gkagkas, Konstantinos;
Gräter, Frauke

Publication type:

Article

Biquadratic exchange interactions in two-dimensional magnets.

Published in:

NPJ Computational Materials, 2020, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41524-020-00416-1

By:

Kartsev, Alexey;
Augustin, Mathias;
Evans, Richard F. L.;
Novoselov, Kostya S.;
Santos, Elton J. G.

Publication type:

Article