Jin-Peng Xu, Jun-Qiu Zhang, Hao Tian, Hu Xu, Wingkin Ho, and Maohai Xie
Phys. Rev. Materials 1, 061002(R) (2017) - Published 14 November, 2017
Phosphorene, a single-layer phosphorus sheet, has attracted lots of research attention lately for its attractive physical properties and application promises. Blue phosphorus, an allotrope of black phosphorus, is suggested to exist in the single-layer form on some substrates. This work reveals an explicit sequential growth behavior of blue phosphorus on Au(111) and uncovers an interesting one-dimensional (1D) chain structure as well as a dewetting process. A composite surface is observed, where blue phosphorene islands coexist with locally low-coverage 1D chains and the loose patches, reflecting a mechanism of minimizing overall system energy.
Weiyu Xie, Toh-Ming Lu, Gwo-Ching Wang, Ishwara Bhat, and Shengbai Zhang
Phys. Rev. Materials 1, 063402 (2017) - Published 14 November, 2017
Van der Waals (vdW) epitaxy holds the key for epitaxial growth of materials with large lattice and/or symmetry mismatches. However, despite the success in 2D materials, the goal of realizing 3D vdW epitaxy remains to be elusive. This paper takes up the challenge by studying the epitaxy of a 3D CdTe film on a vdW substrate, NbSe2, and unravels the mechanism for enhanced epitaxy. It is shown that electron transfer at the interface not only results in a Coulomb attraction but more importantly it enables an unconventional interfacial chemistry, whereby the formation of directional dative bonds significantly increases the degree of epitaxy.
Logan Ward, Kyle Michel, and Chris Wolverton
Phys. Rev. Materials 1, 063802 (2017) - Published 27 November, 2017
The authors demonstrate an automated method to solve crystal structures from powder diffraction data. Originally developed by Meredig and Wolverton in 2013, their First-Principles-Assisted Structure Solution (FPASS) method uses energetics to guide the search for reasonable structures. Here, the authors find that FPASS accurately recovers the known solution for nearly 100 crystals and employ it to solve 10 structures that were previously incomplete in crystallographic databases. The authors identified several potential semiconducting materials from these new solutions, and also have released their automation software to allow others to use FPASS.
Michael A. McGuire, Jiaqiang Yan, Paula Lampen-Kelley, Andrew F. May, Valentino R. Cooper, Lucas Lindsay, Alexander Puretzky, Liangbo Liang, Santosh KC, Ercan Cakmak, Stuart Calder, and Brian C. Sales
Phys. Rev. Materials 1, 064001 (2017) - Published 7 November, 2017
Diverse magnetic behaviors and weak van der Waals bonding make layered transition metal halides an active area of low-dimensional materials research, leading, for example, to the development ferromagnetic monolayers and heterostructures based on chromium trihalides. This paper shows that the analogue MoCl has dramatically different magnetic behavior. Experimental and theoretical studies reveal evidence of strong antiferomagnetic interactions within the honeycomb net at high temperature, with an estimated in-plane exchange energy of 250 K. Upon cooling, the magnetism is quenched at a magnetostructural transition driven by strong dimerization involving the extended -orbitals of Mo.
Sebastian D. Stolwijk, Anke B. Schmidt, Kazuyuki Sakamoto, Peter Krüger, and Markus Donath
Phys. Rev. Materials 1, 064604 (2017) - Published 16 November, 2017
Metal/semiconductor hybrid systems are attractive for integrating spintronic devices on current semiconductor technology. This paper investigates the potential of Tl/Si(111), a system with an unoccupied surface state within the silicon band gap, which forms fully spin-polarized valleys at the and points close to the Fermi level. Our key findings are the robustness of the system against contamination and the possibility to dope the system such that the fully spin-polarized valleys become metallic. This establishes Tl/Si(111) as possessing all necessary key properties for spintronic applications.
Jan Mock, Benjamin Klingebiel, Florian Köhler, Maurice Nuys, Jan Flohre, Stefan Muthmann, Thomas Kirchartz, and Reinhard Carius
Phys. Rev. Materials 1, 065407 (2017) - Published 22 November, 2017
Native defect doping offers an easy and low-cost way of tuning the electrical transport properties of semiconducting binary metal oxides for application in future energy conversion devices. For the first time, the electrical conductivity, charge carrier density, and carrier mobility of hematite in the form of both compact thin films, as well as porous nanoparticle layers, were determined simultaneously with the stepwise introduction of oxygen vacancies. Furthermore, the authors find a drastically reduced phase transition temperature from hematite into magnetite at 620 K, which is up to 380 K lower than values found in the literature.
Yi Zhu, Frank Chen, Joonkyu Park, Kiran Sasikumar, Bin Hu, Anoop R. Damodaran, Il Woong Jung, Matthew J. Highland, Zhonghou Cai, I-Cheng Tung, Donald A. Walko, John W. Freeland, Lane W. Martin, Subramanian K. R. S. Sankaranarayanan, Paul G. Evans, Aaron M. Lindenberg, and Haidan Wen
Phys. Rev. Materials 1, 060601(R) (2017) - Published 16 November, 2017
Eli Alster, David Montiel, Katsuyo Thornton, and Peter W. Voorhees
Phys. Rev. Materials 1, 060801(R) (2017) - Published 6 November, 2017
Marcello Puligheddu, Francois Gygi, and Giulia Galli
Phys. Rev. Materials 1, 060802(R) (2017) - Published 17 November, 2017
José A. Garrido Torres, Benjamin Ramberger, Herbert A. Früchtl, Renald Schaub, and Georg Kresse
Phys. Rev. Materials 1, 060803(R) (2017) - Published 22 November, 2017
Sasfan Arman Wella, Hiroyuki Sawada, Nana Kawaguchi, Fahdzi Muttaqien, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa, and Yuji Hamamoto
Phys. Rev. Materials 1, 061001(R) (2017) - Published 10 November, 2017
Jin-Peng Xu, Jun-Qiu Zhang, Hao Tian, Hu Xu, Wingkin Ho, and Maohai Xie
Phys. Rev. Materials 1, 061002(R) (2017) - Published 14 November, 2017
Phosphorene, a single-layer phosphorus sheet, has attracted lots of research attention lately for its attractive physical properties and application promises. Blue phosphorus, an allotrope of black phosphorus, is suggested to exist in the single-layer form on some substrates. This work reveals an explicit sequential growth behavior of blue phosphorus on Au(111) and uncovers an interesting one-dimensional (1D) chain structure as well as a dewetting process. A composite surface is observed, where blue phosphorene islands coexist with locally low-coverage 1D chains and the loose patches, reflecting a mechanism of minimizing overall system energy.
Chen Hu, Vincent Michaud-Rioux, Xianghua Kong, and Hong Guo
Phys. Rev. Materials 1, 061003(R) (2017) - Published 27 November, 2017
Toshikaze Kariyado and Masao Ogata
Phys. Rev. Materials 1, 061201(R) (2017) - Published 16 November, 2017
Qian Liu, H. Y. Yuan, Ke Xia, and Zhe Yuan
Phys. Rev. Materials 1, 061401(R) (2017) - Published 13 November, 2017
Tianqi Wang, Laxman Raju Thoutam, Abhinav Prakash, William Nunn, Greg Haugstad, and Bharat Jalan
Phys. Rev. Materials 1, 061601(R) (2017) - Published 9 November, 2017
Patrick Lömker, Tobias C. Rödel, Timm Gerber, Franck Fortuna, Emmanouil Frantzeskakis, Patrick Le Fèvre, François Bertran, Martina Müller, and Andrés F. Santander-Syro
Phys. Rev. Materials 1, 062001(R) (2017) - Published 14 November, 2017
J. E. Pérez-Rodríguez, G. Pirruccio, and R. Esquivel-Sirvent
Phys. Rev. Materials 1, 062201(R) (2017) - Published 14 November, 2017
Adam P. Holt, Vera Bocharova, Shiwang Cheng, Alexander M. Kisliuk, Georg Ehlers, Eugene Mamontov, Vladimir N. Novikov, and Alexei P. Sokolov
Phys. Rev. Materials 1, 062601(R) (2017) - Published 17 November, 2017
Liang-Feng Huang and James M. Rondinelli
Phys. Rev. Materials 1, 063001(R) (2017) - Published 20 November, 2017
Steven R. Spurgeon, Peter V. Sushko, Scott A. Chambers, and Ryan B. Comes
Phys. Rev. Materials 1, 063401 (2017) - Published 6 November, 2017
Weiyu Xie, Toh-Ming Lu, Gwo-Ching Wang, Ishwara Bhat, and Shengbai Zhang
Phys. Rev. Materials 1, 063402 (2017) - Published 14 November, 2017
Van der Waals (vdW) epitaxy holds the key for epitaxial growth of materials with large lattice and/or symmetry mismatches. However, despite the success in 2D materials, the goal of realizing 3D vdW epitaxy remains to be elusive. This paper takes up the challenge by studying the epitaxy of a 3D CdTe film on a vdW substrate, NbSe2, and unravels the mechanism for enhanced epitaxy. It is shown that electron transfer at the interface not only results in a Coulomb attraction but more importantly it enables an unconventional interfacial chemistry, whereby the formation of directional dative bonds significantly increases the degree of epitaxy.
R. Gröger, V. Vitek, and T. Lookman
Phys. Rev. Materials 1, 063601 (2017) - Published 8 November, 2017
Alexander Miloshevsky, Mark C. Phillips, Sivanandan S. Harilal, Phillip Dressman, and Gennady Miloshevsky
Phys. Rev. Materials 1, 063602 (2017) - Published 16 November, 2017
Kacper Januchta, Mathieu Bauchy, Randall E. Youngman, Sylwester J. Rzoska, Michal Bockowski, and Morten M. Smedskjaer
Phys. Rev. Materials 1, 063603 (2017) - Published 28 November, 2017
Xing Ke and Frederic Sansoz
Phys. Rev. Materials 1, 063604 (2017) - Published 30 November, 2017
Akira Takahashi, Atsuto Seko, and Isao Tanaka
Phys. Rev. Materials 1, 063801 (2017) - Published 3 November, 2017
Logan Ward, Kyle Michel, and Chris Wolverton
Phys. Rev. Materials 1, 063802 (2017) - Published 27 November, 2017
The authors demonstrate an automated method to solve crystal structures from powder diffraction data. Originally developed by Meredig and Wolverton in 2013, their First-Principles-Assisted Structure Solution (FPASS) method uses energetics to guide the search for reasonable structures. Here, the authors find that FPASS accurately recovers the known solution for nearly 100 crystals and employ it to solve 10 structures that were previously incomplete in crystallographic databases. The authors identified several potential semiconducting materials from these new solutions, and also have released their automation software to allow others to use FPASS.
Michael A. McGuire, Jiaqiang Yan, Paula Lampen-Kelley, Andrew F. May, Valentino R. Cooper, Lucas Lindsay, Alexander Puretzky, Liangbo Liang, Santosh KC, Ercan Cakmak, Stuart Calder, and Brian C. Sales
Phys. Rev. Materials 1, 064001 (2017) - Published 7 November, 2017
Diverse magnetic behaviors and weak van der Waals bonding make layered transition metal halides an active area of low-dimensional materials research, leading, for example, to the development ferromagnetic monolayers and heterostructures based on chromium trihalides. This paper shows that the analogue MoCl has dramatically different magnetic behavior. Experimental and theoretical studies reveal evidence of strong antiferomagnetic interactions within the honeycomb net at high temperature, with an estimated in-plane exchange energy of 250 K. Upon cooling, the magnetism is quenched at a magnetostructural transition driven by strong dimerization involving the extended -orbitals of Mo.
Ahmed Zubair, Damien Tristant, Chunyang Nie, Dmitri E. Tsentalovich, Robert J. Headrick, Matteo Pasquali, Junichiro Kono, Vincent Meunier, Emmanuel Flahaut, Marc Monthioux, Iann C. Gerber, and Pascal Puech
Phys. Rev. Materials 1, 064002 (2017) - Published 27 November, 2017
C. Q. Xu, W. Zhou, R. Sankar, X. Z. Xing, Z. X. Shi, Z. D. Han, B. Qian, J. H. Wang, Zengwei Zhu, J. L. Zhang, A. F. Bangura, N. E. Hussey, and Xiaofeng Xu
Phys. Rev. Materials 1, 064201 (2017) - Published 10 November, 2017
Shikun He, Yifan Liu, Yuhong Zheng, Qing Qin, Zhenchao Wen, Qingyun Wu, Yi Yang, Yupu Wang, YuanPing Feng, Kie Leong Teo, and Christos Panagopoulos
Phys. Rev. Materials 1, 064401 (2017) - Published 1 November, 2017
Pablo Vázquez-Montejo, Joshua M. Dempster, and Mónica Olvera de la Cruz
Phys. Rev. Materials 1, 064402 (2017) - Published 8 November, 2017
Bismayan Chakrabarti, Turan Birol, and Kristjan Haule
Phys. Rev. Materials 1, 064403 (2017) - Published 8 November, 2017
J. Pietosa, S. Kolesnik, R. Puzniak, A. Wisniewski, B. Poudel, and B. Dabrowski
Phys. Rev. Materials 1, 064404 (2017) - Published 10 November, 2017
Yu Feng, Wei-Li Li, Yang Yu, He-Nan Jia, Yu-Long Qiao, and Wei-Dong Fei
Phys. Rev. Materials 1, 064405 (2017) - Published 17 November, 2017
Feng Jin, Qiyuan Feng, Zhuang Guo, Da Lan, Lingfei Wang, Guanyin Gao, Haoran Xu, Binbin Chen, Feng Chen, Qingyou Lu, and Wenbin Wu
Phys. Rev. Materials 1, 064406 (2017) - Published 22 November, 2017
M. Verseils, F. Mezzadri, D. Delmonte, B. Baptiste, Y. Klein, S. Shcheka, L. C. Chapon, T. Hansen, E. Gilioli, and A. Gauzzi
Phys. Rev. Materials 1, 064407 (2017) - Published 28 November, 2017
Y. Q. Cai, Y. Y. Jiao, Q. Cui, J. W. Cai, Y. Li, B. S. Wang, M. T. Fernández-Díaz, M. A. McGuire, J.-Q. Yan, J. A. Alonso, and J.-G. Cheng
Phys. Rev. Materials 1, 064408 (2017) - Published 29 November, 2017
L. B. Duffy, A. I. Figueroa, G. van der Laan, and T. Hesjedal
Phys. Rev. Materials 1, 064409 (2017) - Published 30 November, 2017
S. Leitherer, C. M. Jäger, A. Krause, M. Halik, T. Clark, and M. Thoss
Phys. Rev. Materials 1, 064601 (2017) - Published 9 November, 2017
J. Kishi, Y. Ohtsubo, T. Nakamura, K. Yaji, A. Harasawa, F. Komori, S. Shin, J. E. Rault, P. Le Fèvre, F. Bertran, A. Taleb-Ibrahimi, M. Nurmamat, H. Yamane, S. Ideta, K. Tanaka, and S. Kimura
Phys. Rev. Materials 1, 064602 (2017) - Published 10 November, 2017
K. J. Dwyer, H. S. Kim, D. S. Simons, and J. M. Pomeroy
Phys. Rev. Materials 1, 064603 (2017) - Published 16 November, 2017
Sebastian D. Stolwijk, Anke B. Schmidt, Kazuyuki Sakamoto, Peter Krüger, and Markus Donath
Phys. Rev. Materials 1, 064604 (2017) - Published 16 November, 2017
Metal/semiconductor hybrid systems are attractive for integrating spintronic devices on current semiconductor technology. This paper investigates the potential of Tl/Si(111), a system with an unoccupied surface state within the silicon band gap, which forms fully spin-polarized valleys at the and points close to the Fermi level. Our key findings are the robustness of the system against contamination and the possibility to dope the system such that the fully spin-polarized valleys become metallic. This establishes Tl/Si(111) as possessing all necessary key properties for spintronic applications.
Emmanuel V. Péan, Nicolas Barreau, Julien Vidal, Camille Latouche, and Stéphane Jobic
Phys. Rev. Materials 1, 064605 (2017) - Published 28 November, 2017
Francesco Filippone, Giuseppe Mattioli, and Aldo Amore Bonapasta
Phys. Rev. Materials 1, 064606 (2017) - Published 29 November, 2017
Bing Lv, BenMaan I. Jawdat, Zheng Wu, Sheng Li, and Ching-Wu Chu
Phys. Rev. Materials 1, 064801 (2017) - Published 2 November, 2017
C. Guo, H. F. Tian, H. X. Yang, B. Zhang, K. Sun, X. Sun, Y. Y. Peng, X. J. Zhou, and J. Q. Li
Phys. Rev. Materials 1, 064802 (2017) - Published 7 November, 2017
Jimmy-Xuan Shen, Darshana Wickramaratne, and Chris G. Van de Walle
Phys. Rev. Materials 1, 065001 (2017) - Published 13 November, 2017
Qiye Zheng, Antonio B. Mei, Mohit Tuteja, Davide G. Sangiovanni, Lars Hultman, Ivan Petrov, J. E. Greene, and David G. Cahill
Phys. Rev. Materials 1, 065002 (2017) - Published 20 November, 2017
Ted A. Laurence, Sonny Ly, Jeff D. Bude, Salmaan H. Baxamusa, Xavier Lepró, and Paul Ehrmann
Phys. Rev. Materials 1, 065201 (2017) - Published 6 November, 2017
Yinchang Zhao, Zhenhong Dai, Chao Lian, Shuming Zeng, Geng Li, Jun Ni, and Sheng Meng
Phys. Rev. Materials 1, 065401 (2017) - Published 7 November, 2017
S. Cervera, M. Trassinelli, M. Marangolo, C. Carrétéro, V. Garcia, S. Hidki, E. Jacquet, E. Lamour, A. Lévy, S. Macé, C. Prigent, J. P. Rozet, S. Steydli, and D. Vernhet
Phys. Rev. Materials 1, 065402 (2017) - Published 9 November, 2017
Jeff Walter, Xin Zhang, Bryan Voigt, Ryan Hool, Mike Manno, Frazier Mork, Eray S. Aydil, and Chris Leighton
Phys. Rev. Materials 1, 065403 (2017) - Published 14 November, 2017
L. Casillas-Trujillo, G. Baldinozzi, M. K. Patel, H. Xu, and K. E. Sickafus
Phys. Rev. Materials 1, 065404 (2017) - Published 16 November, 2017
Guangzong Xing, Jifeng Sun, Yuwei Li, Xiaofeng Fan, Weitao Zheng, and David J. Singh
Phys. Rev. Materials 1, 065405 (2017) - Published 17 November, 2017
Naresh C. Osti, Michael Naguib, Karthik Ganeshan, Yun K. Shin, Alireza Ostadhossein, Adri C. T. van Duin, Yongqiang Cheng, Luke L. Daemen, Yury Gogotsi, Eugene Mamontov, and Alexander I. Kolesnikov
Phys. Rev. Materials 1, 065406 (2017) - Published 21 November, 2017
Jan Mock, Benjamin Klingebiel, Florian Köhler, Maurice Nuys, Jan Flohre, Stefan Muthmann, Thomas Kirchartz, and Reinhard Carius
Phys. Rev. Materials 1, 065407 (2017) - Published 22 November, 2017
Native defect doping offers an easy and low-cost way of tuning the electrical transport properties of semiconducting binary metal oxides for application in future energy conversion devices. For the first time, the electrical conductivity, charge carrier density, and carrier mobility of hematite in the form of both compact thin films, as well as porous nanoparticle layers, were determined simultaneously with the stepwise introduction of oxygen vacancies. Furthermore, the authors find a drastically reduced phase transition temperature from hematite into magnetite at 620 K, which is up to 380 K lower than values found in the literature.
Ilkka Kylänpää, Janakiraman Balachandran, Panchapakesan Ganesh, Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel
Phys. Rev. Materials 1, 065408 (2017) - Published 27 November, 2017
Cecile Noirjean, Moreno Marcellini, Sylvain Deville, Thomas E. Kodger, and Cécile Monteux
Phys. Rev. Materials 1, 065601 (2017) - Published 15 November, 2017
Leonardo del Rosso, Milva Celli, Daniele Colognesi, Svemir Rudić, Niall J. English, Christian J. Burnham, and Lorenzo Ulivi
Phys. Rev. Materials 1, 065602 (2017) - Published 27 November, 2017
Murtaza Bohra, Panagiotis Grammatikopoulos, Vidyadhar Singh, Junlei Zhao, Evropi Toulkeridou, Stephan Steinhauer, Joseph Kioseoglou, Jean-François Bobo, Kai Nordlund, Flyura Djurabekova, and Mukhles Sowwan
Phys. Rev. Materials 1, 066001 (2017) - Published 9 November, 2017
Junlei Zhao, Lu Cao, Richard E. Palmer, Kai Nordlund, and Flyura Djurabekova
Phys. Rev. Materials 1, 066002 (2017) - Published 29 November, 2017
Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti, and William A. Curtin
Phys. Rev. Materials 1, 069901 (2017) - Published 29 November, 2017
