Tension-free Dirac strings and steered magnetic charges in 3D artificial spin ice

by Sabri Koraltan, Florian Slanovc, Florian Bruckner, Cristiano Nisoli, Andrii V. Chumak, Oleksandr V. Dobrovolskiy, Claas Abert, Dieter Suess
Published 2021-08-01

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

by Chih-Chuen Lin, Phani Motamarri, Vikram Gavini
Published 2021-04-01

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

by Young-Kwang Jung, In Taek Han, Yong Churl Kim, Aron Walsh
Published 2021-04-01

Adsorption space for microporous polymers with diverse adsorbate species

by Dylan M. Anstine, Dai Tang, David S. Sholl, Coray M. Colina
Published 2021-04-01

A systematic approach to generating accurate neural network potentials: the case of carbon

by Yusuf Shaidu, Emine Küçükbenli, Ruggero Lot, Franco Pellegrini, Efthimios Kaxiras, Stefano de Gironcoli
Published 2021-04-01

Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature

by Marcio Costa, Gabriel R. Schleder, Carlos Mera Acosta, Antonio C. M. Padilha, Frank Cerasoli, Marco Buongiorno Nardelli, Adalberto Fazzio
Published 2021-04-01

Electronic structure of aqueous two-dimensional photocatalyst

by Dawei Kang, Xianghua Kong, Vincent Michaud-Rioux, Ying-Chih Chen, Zetian Mi, Hong Guo
Published 2021-04-01

Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

by Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama
Published 2021-04-01

Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution

by Xinnan Mao, Lu Wang, Yafeng Xu, Pengju Wang, Youyong Li, Jijun Zhao
Published 2021-04-01

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

by Yipeng An, Kun Wang, Shijing Gong, Yusheng Hou, Chunlan Ma, Mingfu Zhu, Chuanxi Zhao, Tianxing Wang, Shuhong Ma, Heyan Wang, Ruqian Wu, Wuming Liu
Published 2021-03-01

Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride

by Tyler J. Smart, Kejun Li, Junqing Xu, Yuan Ping
Published 2021-04-01

The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe

by Đorđe Dangić, Olle Hellman, Stephen Fahy, Ivana Savić
Published 2021-04-01

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

by Su-Hyun Yoo, Mira Todorova, Darshana Wickramaratne, Leigh Weston, Chris G. Van de Walle, Jörg Neugebauer
Published 2021-04-01

Phase-field modeling of grain evolutions in additive manufacturing from nucleation, growth, to coarsening

by Min Yang, Lu Wang, Wentao Yan
Published 2021-04-01

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

by Felix T. Bölle, August E. G. Mikkelsen, Kristian S. Thygesen, Tejs Vegge, Ivano E. Castelli
Published 2021-03-01

Optimal band structure for thermoelectrics with realistic scattering and bands

by Junsoo Park, Yi Xia, Vidvuds Ozoliņš, Anubhav Jain
Published 2021-03-01

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

by Lukas Vlcek, Shize Yang, Yongji Gong, Pulickel Ajayan, Wu Zhou, Matthew F. Chisholm, Maxim Ziatdinov, Rama K. Vasudevan, Sergei V. Kalinin
Published 2021-03-01

Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

by Xiaoming Zhang, Kyung-Hwan Jin, Jiahao Mao, Mingwen Zhao, Zheng Liu, Feng Liu
Published 2021-03-01

Common workflows for computing material properties using different quantum engines

by Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Published 2021-08-01

Predicting carbon nanotube forest attributes and mechanical properties using simulated images and deep learning

by Taher Hajilounezhad, Rina Bao, Kannappan Palaniappan, Filiz Bunyak, Prasad Calyam, Matthew R. Maschmann
Published 2021-08-01