Aaron D. Kaplan and John P. Perdew
Phys. Rev. Materials 6, 083803 (2022) - Published 24 August, 2022
Modern meta-GGAs based on the local kinetic energy density can predict properties of diverse systems with near experimental accuracy, but unexpectedly describe properties of metallic solids poorly due to their underestimation of screening in metals. In this work, the authors replace the kinetic energy dependence of a sophisticated meta-GGA with an approximation based on the electronic density gradient and Laplacian. This Laplacian-level meta-GGA is tested on a diverse set of solid-state properties: geometries, cohesive energies, bulk moduli, ferromagnetic moments, monovacancy formation energies, and formation enthalpies. Most deficiencies of the parent meta-GGA in describing metals are remedied with its Laplacian-level variant.
Xiao Wang, Alexandra R. Stuart, Mitchell S. Swyt, Carla M. Quispe Flores, Andy T. Clark, Adzo Fiagbenu, Rajesh V. Chopdekar, Pavel N. Lapa, Zhuyun Xiao, Dava Keavney, Richard Rosenberg, Michael Vogel, John E. Pearson, Suzanne G. E. te Velthuis, Axel Hoffmann, Kristen S. Buchanan, and Xuemei M. Cheng
Phys. Rev. Materials 6, 084412 (2022) - Published 30 August, 2022
Magnetic skyrmions are topologically protected spin textures that have attracted considerable interest recently. This paper reports the discovery of a topological spin memory effect, which provides a promising new avenue for information encryption and recovery. The authors demonstrate experimentally that antiferromagnetically (AFM)-coupled bubble skyrmion pairs stabilized in a Co/Gd/Pt multilayered film at room temperature evolve into complex in-plane spin textures as the temperature is lowered and then reform completely when warmed back up. Simulations show that Dzyaloshinskii-Moriya interactions play a key role in this spin memory effect and reveal that the topological charge is preserved throughout the spin reorientation transition and recovery.
Alexander G. Squires, Daniel W. Davies, Sunghyun Kim, David O. Scanlon, Aron Walsh, and Benjamin J. Morgan
Phys. Rev. Materials 6, 085401 (2022) - Published 1 August, 2022
The formation of lithium dendrites in solid-state lithium-ion batteries leads to short-circuiting and cell failure. One proposed mechanism for dendrite growth is the direct reduction of lithium ions, due to residual electronic conductivity in the nominally insulating solid electrolyte. This article presents a fully first-principles scheme for modeling the electronic conductivity of nominally insulating materials, such as solid electrolytes, as a function of synthesis protocol, and applies this to the prototypical lithium-ion solid electrolyte LiLaZrO (LLZO). LLZO is predicted to have low bulk electronic carrier mobilities and negligible carrier concentrations. This suggests that the bulk electronic conductivity of LLZO is not sufficiently high to enable lithium-dendrite growth, implicating extended defects and surface contributions in any non-negligible electronic conductivity in lithium garnet solid electrolytes.
Bo Peng, Daniel Bennett, Ivona Bravić, and Bartomeu Monserrat
Phys. Rev. Materials 6, L082401 (2022) - Published 15 August, 2022
Photostriction, the name given to volume changes upon illumination, has recently been observed in halide perovskites. However, the microscopic mechanism remains unclear. In this letter, the authors propose that the orbital character of the electronic bands near the Fermi level determine the photostriction behavior. They find that photoexciting electrons from strong antibonding valence states to weaker antibonding conduction states leads to lattice contraction as a result of weakened antibonding interaction. Interestingly, using higher excitation energies promotes electrons from deeper nonbonding valence states to antibonding conduction states, resulting in giant lattice expansion. These results rationalize the experimentally observed tunable photostriction in halide perovskites.
Martin Endres, Artem Kononov, Michael Stiefel, Marcus Wyss, Hasitha Suriya Arachchige, Jiaqiang Yan, David Mandrus, Kenji Watanabe, Takashi Taniguchi, and Christian Schönenberger
Phys. Rev. Materials 6, L081201 (2022) - Published 29 August, 2022
Bo Peng, Daniel Bennett, Ivona Bravić, and Bartomeu Monserrat
Phys. Rev. Materials 6, L082401 (2022) - Published 15 August, 2022
Photostriction, the name given to volume changes upon illumination, has recently been observed in halide perovskites. However, the microscopic mechanism remains unclear. In this letter, the authors propose that the orbital character of the electronic bands near the Fermi level determine the photostriction behavior. They find that photoexciting electrons from strong antibonding valence states to weaker antibonding conduction states leads to lattice contraction as a result of weakened antibonding interaction. Interestingly, using higher excitation energies promotes electrons from deeper nonbonding valence states to antibonding conduction states, resulting in giant lattice expansion. These results rationalize the experimentally observed tunable photostriction in halide perovskites.
Jeonghun Lee and Eundeok Mun
Phys. Rev. Materials 6, 083401 (2022) - Published 16 August, 2022
Cheng-Rong Hsing, Duc-Long Nguyen, and Ching-Ming Wei
Phys. Rev. Materials 6, 083601 (2022) - Published 10 August, 2022
M. E. Fernandez, R. Dingreville, and D. E. Spearot
Phys. Rev. Materials 6, 083602 (2022) - Published 15 August, 2022
Yilin Zhang, Huimin Mu, Bangyu Xing, Hongshuai Zou, Yuhao Fu, and Lijun Zhang
Phys. Rev. Materials 6, 083603 (2022) - Published 16 August, 2022
J. Byggmästar, K. Nordlund, and F. Djurabekova
Phys. Rev. Materials 6, 083801 (2022) - Published 11 August, 2022
Yaxian Wang, Georgios Varnavides, Ravishankar Sundararaman, Polina Anikeeva, Johannes Gooth, Claudia Felser, and Prineha Narang
Phys. Rev. Materials 6, 083802 (2022) - Published 12 August, 2022
Aaron D. Kaplan and John P. Perdew
Phys. Rev. Materials 6, 083803 (2022) - Published 24 August, 2022
Modern meta-GGAs based on the local kinetic energy density can predict properties of diverse systems with near experimental accuracy, but unexpectedly describe properties of metallic solids poorly due to their underestimation of screening in metals. In this work, the authors replace the kinetic energy dependence of a sophisticated meta-GGA with an approximation based on the electronic density gradient and Laplacian. This Laplacian-level meta-GGA is tested on a diverse set of solid-state properties: geometries, cohesive energies, bulk moduli, ferromagnetic moments, monovacancy formation energies, and formation enthalpies. Most deficiencies of the parent meta-GGA in describing metals are remedied with its Laplacian-level variant.
Larissa M. Woryk, Sicong He, Emily M. Hopkins, Chang-Yu Hung, Jian Han, David J. Srolovitz, Jaime Marian, and Mitra L. Taheri
Phys. Rev. Materials 6, 083804 (2022) - Published 25 August, 2022
Konstantina Iordanidou and Julia Wiktor
Phys. Rev. Materials 6, 084001 (2022) - Published 5 August, 2022
Rafael L. H. Freire, Felipe Crasto de Lima, and Adalberto Fazzio
Phys. Rev. Materials 6, 084002 (2022) - Published 9 August, 2022
Mark Blei, Jesse Kapeghian, Rounak Banerjee, Pranvera Kolari, Blake Povilus, Yashika Attarde, Antia S. Botana, and Sefaattin Tongay
Phys. Rev. Materials 6, 084003 (2022) - Published 11 August, 2022
Yuhang Liu, Sohee Kwon, George J. de Coster, Roger K. Lake, and Mahesh R. Neupane
Phys. Rev. Materials 6, 084004 (2022) - Published 19 August, 2022
Lijun Pan, Zhao Wang, Jesús Carrete, and Georg K. H. Madsen
Phys. Rev. Materials 6, 084005 (2022) - Published 25 August, 2022
Mingmin Zhong, Yilin Han, Jianhua Wang, Ying Liu, Xiaotian Wang, and Gang Zhang
Phys. Rev. Materials 6, 084201 (2022) - Published 4 August, 2022
Shivam Rathod, Megha Malasi, Archana Lakhani, and Devendra Kumar
Phys. Rev. Materials 6, 084202 (2022) - Published 26 August, 2022
Z. X. Yin, X. Du, S. Zhang, C. Chen, D. Pei, J. S. Zhou, X. Gu, R. Z. Xu, Q. Q. Zhang, W. X. Zhao, Y. D. Li, Y. F. Xu, A. Bernevig, Z. K. Liu, E. K. Liu, Y. L. Chen, and L. X. Yang
Phys. Rev. Materials 6, 084203 (2022) - Published 30 August, 2022
Vladislav Borisov, Qichen Xu, Nikolaos Ntallis, Rebecca Clulow, Vitalii Shtender, Johan Cedervall, Martin Sahlberg, Kjartan Thor Wikfeldt, Danny Thonig, Manuel Pereiro, Anders Bergman, Anna Delin, and Olle Eriksson
Phys. Rev. Materials 6, 084401 (2022) - Published 2 August, 2022
Brenden R. Ortiz, Mitchell M. Bordelon, Pritam Bhattacharyya, Ganesh Pokharel, Paul M. Sarte, Lorenzo Posthuma, Thorben Petersen, Mohamed S. Eldeeb, Garrett E. Granroth, Clarina R. Dela Cruz, Stuart Calder, Douglas L. Abernathy, Liviu Hozoi, and Stephen D. Wilson
Phys. Rev. Materials 6, 084402 (2022) - Published 3 August, 2022
Adrià Gràcia-Condal, Antoni Planes, Lluís Mañosa, Zhiyang Wei, Jianping Guo, Daniel Soto-Parra, and Jian Liu
Phys. Rev. Materials 6, 084403 (2022) - Published 3 August, 2022
Nicole Bein, Brigita Kmet, Tadej Rojac, Andreja Benčan Golob, Barbara Malič, Julian Moxter, Thorsten Schneider, Lovro Fulanovic, Maryam Azadeh, Till Frömling, Sonja Egert, Hongguang Wang, Peter van Aken, Jutta Schwarzkopf, and Andreas Klein
Phys. Rev. Materials 6, 084404 (2022) - Published 3 August, 2022
C. Ritter, S. Sharma, and D. T. Adroja
Phys. Rev. Materials 6, 084405 (2022) - Published 5 August, 2022
A. de la Torre, B. Zager, J. R. Chamorro, M. H. Upton, G. Fabbris, D. Haskel, D. Casa, T. M. McQueen, and K. W. Plumb
Phys. Rev. Materials 6, 084406 (2022) - Published 8 August, 2022
Chandan K. Singh and Mukul Kabir
Phys. Rev. Materials 6, 084407 (2022) - Published 10 August, 2022
Rajeswari Roy Chowdhury, Samik DuttaGupta, Chandan Patra, Anshu Kataria, Shunsuke Fukami, and Ravi Prakash Singh
Phys. Rev. Materials 6, 084408 (2022) - Published 12 August, 2022
D. I. Gorbunov, S. Palazzese, I. Ishii, A. V. Andreev, J. Šebek, V. Buturlim, T. Suzuki, S. Zherlitsyn, and J. Wosnitza
Phys. Rev. Materials 6, 084409 (2022) - Published 16 August, 2022
James Boust, Alex Aubert, Bahar Fayyazi, Konstantin P. Skokov, Yurii Skourski, Oliver Gutfleisch, and Leonid V. Pourovskii
Phys. Rev. Materials 6, 084410 (2022) - Published 29 August, 2022
Hironari Isshiki, Zheng Zhu, Hayato Mizuno, Ryota Uesugi, Tomoya Higo, Satoru Nakatsuji, and YoshiChika Otani
Phys. Rev. Materials 6, 084411 (2022) - Published 29 August, 2022
Xiao Wang, Alexandra R. Stuart, Mitchell S. Swyt, Carla M. Quispe Flores, Andy T. Clark, Adzo Fiagbenu, Rajesh V. Chopdekar, Pavel N. Lapa, Zhuyun Xiao, Dava Keavney, Richard Rosenberg, Michael Vogel, John E. Pearson, Suzanne G. E. te Velthuis, Axel Hoffmann, Kristen S. Buchanan, and Xuemei M. Cheng
Phys. Rev. Materials 6, 084412 (2022) - Published 30 August, 2022
Magnetic skyrmions are topologically protected spin textures that have attracted considerable interest recently. This paper reports the discovery of a topological spin memory effect, which provides a promising new avenue for information encryption and recovery. The authors demonstrate experimentally that antiferromagnetically (AFM)-coupled bubble skyrmion pairs stabilized in a Co/Gd/Pt multilayered film at room temperature evolve into complex in-plane spin textures as the temperature is lowered and then reform completely when warmed back up. Simulations show that Dzyaloshinskii-Moriya interactions play a key role in this spin memory effect and reveal that the topological charge is preserved throughout the spin reorientation transition and recovery.
Yankun Wang, Saud Bin Anooz, Gang Niu, Martin Schmidbauer, Lingyan Wang, Wei Ren, and Jutta Schwarzkopf
Phys. Rev. Materials 6, 084413 (2022) - Published 31 August, 2022
Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, and Michael P. Short
Phys. Rev. Materials 6, 084601 (2022) - Published 8 August, 2022
Zhihao Zhang, Hu Shi, Le Qin, Yan Liang, Wenhao Zhang, and Ying-Shuang Fu
Phys. Rev. Materials 6, 084602 (2022) - Published 11 August, 2022
Li-Heng Li, Kan-Hao Xue, Jun-Hui Yuan, Ge-Qi Mao, and Xiangshui Miao
Phys. Rev. Materials 6, 084603 (2022) - Published 25 August, 2022
Hitoshi Takane, Yuichi Ota, Takeru Wakamatsu, Tsutomu Araki, Katsuhisa Tanaka, and Kentaro Kaneko
Phys. Rev. Materials 6, 084604 (2022) - Published 26 August, 2022
L. L. Lev, V. N. Strocov, Y. Y. Lebedinskii, T. Schmitt, and A. V. Zenkevich
Phys. Rev. Materials 6, 084605 (2022) - Published 30 August, 2022
Gyanu P. Kafle, Charlsey R. Tomassetti, Igor I. Mazin, Aleksey N. Kolmogorov, and Elena R. Margine
Phys. Rev. Materials 6, 084801 (2022) - Published 9 August, 2022
Connor A. Occhialini, Luiz G. P. Martins, Shiyu Fan, Valentina Bisogni, Takahiro Yasunami, Maki Musashi, Masashi Kawasaki, Masaki Uchida, Riccardo Comin, and Jonathan Pelliciari
Phys. Rev. Materials 6, 084802 (2022) - Published 12 August, 2022
Haiyang Yang, Yonghui Zhou, Liangyu Li, Zheng Chen, Zhuyi Zhang, Shuyang Wang, Jing Wang, Xuliang Chen, Chao An, Ying Zhou, Min Zhang, Ranran Zhang, Xiangde Zhu, Lili Zhang, Xiaoping Yang, and Zhaorong Yang
Phys. Rev. Materials 6, 084803 (2022) - Published 17 August, 2022
H. Ge, L. Zhang, N. Zhao, J. Yang, L. Wang, L. Zhou, Y. Fu, T. T. Li, Z. M. Song, F. Ding, J. B. Xu, Y. F. Zhang, S. M. Wang, J. W. Mei, X. Tong, P. Miao, H. He, Q. Zhang, L. S. Wu, and J. M. Sheng
Phys. Rev. Materials 6, 085001 (2022) - Published 8 August, 2022
Sushant Kumar, Christian Multunas, Benjamin Defay, Daniel Gall, and Ravishankar Sundararaman
Phys. Rev. Materials 6, 085002 (2022) - Published 25 August, 2022
D. Quang To, Zhengtianye Wang, Yongchen Liu, Weipeng Wu, M. Benjamin Jungfleisch, John Q. Xiao, Joshua M. O. Zide, Stephanie Law, and Matthew F. Doty
Phys. Rev. Materials 6, 085201 (2022) - Published 15 August, 2022
Krishna Rani Sahoo, Janmey Jay Panda, Sumit Bawari, Rahul Sharma, Dipak Maity, Ashique Lal, Raul Arenal, G. Rajalaksmi, and Tharangattu N. Narayanan
Phys. Rev. Materials 6, 085202 (2022) - Published 23 August, 2022
Alexander G. Squires, Daniel W. Davies, Sunghyun Kim, David O. Scanlon, Aron Walsh, and Benjamin J. Morgan
Phys. Rev. Materials 6, 085401 (2022) - Published 1 August, 2022
The formation of lithium dendrites in solid-state lithium-ion batteries leads to short-circuiting and cell failure. One proposed mechanism for dendrite growth is the direct reduction of lithium ions, due to residual electronic conductivity in the nominally insulating solid electrolyte. This article presents a fully first-principles scheme for modeling the electronic conductivity of nominally insulating materials, such as solid electrolytes, as a function of synthesis protocol, and applies this to the prototypical lithium-ion solid electrolyte LiLaZrO (LLZO). LLZO is predicted to have low bulk electronic carrier mobilities and negligible carrier concentrations. This suggests that the bulk electronic conductivity of LLZO is not sufficiently high to enable lithium-dendrite growth, implicating extended defects and surface contributions in any non-negligible electronic conductivity in lithium garnet solid electrolytes.
Parul Garg, Sanchari Bhattacharya, Sakal Singla, Priya Kaith, Sanjoy Datta, Biswanath Chakraborty, and Ashok Bera
Phys. Rev. Materials 6, 085402 (2022) - Published 9 August, 2022
Juliana G. de Abrantes, Marli R. Cantarino, Wagner R. da Silva Neto, Victória V. Freire, Alvaro G. Figueiredo, Tarsis M. Germano, Bassim Mounssef, Jr., Eduardo M. Bittar, Andreas Leithe-Jasper, and Fernando A. Garcia
Phys. Rev. Materials 6, 085403 (2022) - Published 16 August, 2022
Mohd Zeeshan, Chandan Kumar Vishwakarma, and B. K. Mani
Phys. Rev. Materials 6, 085404 (2022) - Published 22 August, 2022
Leonie Gomell, Shao-Pu Tsai, Moritz Roscher, Ruben Bueno Villoro, Peter Konijnenberg, Stefan Zaefferer, Christina Scheu, and Baptiste Gault
Phys. Rev. Materials 6, 085405 (2022) - Published 29 August, 2022
Zhen Zhang, Simona Ispas, and Walter Kob
Phys. Rev. Materials 6, 085601 (2022) - Published 15 August, 2022
Kevin Moch and Nicholas P. Bailey
Phys. Rev. Materials 6, 085602 (2022) - Published 18 August, 2022
Longbing Shang, Qiaoling Chen, Weiguo Jing, Chong-Geng Ma, Chang-Kui Duan, and Jiangfeng Du
Phys. Rev. Materials 6, 086201 (2022) - Published 2 August, 2022
Susmita Changdar, Grigory Shipunov, Nesta B. Joseph, Nicholas C. Plumb, Ming Shi, Bernd Büchner, Awadhesh Narayan, Saicharan Aswartham, and Setti Thirupathaiah
Phys. Rev. Materials 6, 089901 (2022) - Published 10 August, 2022
