Kinetically limited composition of ternary III-V nanowires
Jonas Johansson and Masoomeh Ghasemi
Phys. Rev. Materials 1, 040401(R) (2017) - Published 28 September, 2017
F. Nilsson, L. Boehnke, P. Werner, and F. Aryasetiawan
Phys. Rev. Materials 1, 043803 (2017) - Published 21 September, 2017
Strongly correlated materials are typically simulated using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), - . The resulting spectral function of correlated metals consists of a renormalized quasiparticle peak and Hubbard sidebands arising from atomiclike local transitions. Here, authors present a - method that includes a - - - . They show that the long-range correlations provide a new interpretation of the satellites in SrVO, in terms of plasmons instead of Hubbard bands, and that they are essential to reproduce the satellites of the cubic perovskite SrMoO, not obtainable within DFT+DMFT. Using stretched sodium as a model they also show that the long-range screening is crucial to capture the correct increasing trend in the effective local interaction as the lattice constant is increased. This work suggests that a proper interpretation of satellite features requires a - and - simulation approach.
Yinsheng Guo, Omer Yaffe, Daniel W. Paley, Alexander N. Beecher, Trevor D. Hull, Guilherme Szpak, Jonathan S. Owen, Louis E. Brus, and Marcos A. Pimenta
Phys. Rev. Materials 1, 042401(R) (2017) - Published 27 September, 2017
In understanding the emerging photovoltaic materials lead-halide perovskites, orientational dynamics of the organic cations has garnered much attention, whereas the lead-halide framework is the actual optoelectronically active component. The interplay between the organic and inorganic moieties is thus key to a complete picture linking structural dynamics to electronic properties. Yet the mechanism and consequences of this organic-inorganic coupling have largely been obscured. This work elucidates the unique structural role of the organic dipolar cations. Frustrated competition between the organic and inorganic structural ordering results in an incommensurate phase. The authors uncover a new hybrid amplitudon phonon showing soft mode behavior.
Etienne Jambon-Puillet, Christophe Josserand, and Suzie Protière
Phys. Rev. Materials 1, 042601(R) (2017) - Published 11 September, 2017
Solid particles are found in many applications from liquid marbles to Pickering emulsion scan as they attach to liquid interfaces and modify their properties. Yet, the mechanical response of particle laden interfaces remains poorly understood. The authors compress floating monolayers of large and dense particles that they call granular rafts. They observe that rafts wrinkle and then fold under compression just like an elastic sheet. However, quantitative comparisons with a continuous elastic model of the interface reveal that the discrete and frictional nature of the raft cannot be neglected. This work shows that these composite materials exhibit both a plastic transition and jamming dynamics.
Yunsic Shim and Jacques G. Amar
Phys. Rev. Materials 1, 043403 (2017) - Published 11 September, 2017
An important fundamental problem concerns how steps roughen during metal atom deposition of dissimilar materials. In this work, the authors use temperature-accelerated dynamics (TAD) simulations to explain the dramatic change in the step morphology observed in Fe growth on a Cu(100) vicinal substrate. Their TAD simulations indicate that it is due to a variety of unexpected complex multiatom interlayer diffusion processes near step-edges whose barriers are significantly reduced due to the existence of strong Fe-Fe and Fe-Cu interactions as well as strain effects. These results may also provide an explanation for the instabilities observed in growth on vicinal Ni/Cu(100) and Co/Cu(100) surfaces with [110] steps.
Cyrus Schaaf, Michael Jenkins, Robell Morehouse, Dane Stanfield, Stephen McDowall, Brad L. Johnson, and David L. Patrick
Phys. Rev. Materials 1, 043404 (2017) - Published 11 September, 2017
The electronic and optical properties of molecular semiconductor thin films are directly linked to nanoscale structural characteristics such as domain size and spatial distributions. For organic active layers used in technological applications, films are often prepared by solution-phase deposition techniques such as spin casting and solvent-based printing. Our current theoretical understanding of crystallization in quasi-two-dimensional liquid environments is unable to provide much insight, let alone predictive design guidance for tailoring films with specific nanostructural characteristics. Here, the authors introduce a comprehensive model treating solution-based film formation enabling quantitative prediction of domain formation rates, coverage, and spacing statistics and their dependence on experimental parameters. Excellent agreement is observed with measurements on polycrystalline tetracene films, leading to a set of general design rules enabling predictive morphological control in solution-processed molecular crystalline films.
Robert M. Elder, Thomas C. O’Connor, Tanya L. Chantawansri, Yelena R. Sliozberg, Timothy W. Sirk, In-Chul Yeh, Mark O. Robbins, and Jan W. Andzelm
Phys. Rev. Materials 1, 043606 (2017) - Published 28 September, 2017
Semicrystalline polymers, like polyethylene (PE), are attractive for many mechanically demanding applications, where shock compression occurs. However, their complex, compositelike microstructure comprises amorphous and crystalline domains across multiple length scales, and the relation between microstructure and performance is under continuing investigation. Here, the authors combine simple continuum-level calculations with nonequilibrium molecular dynamics simulations of shock in semicrystalline PE to understand how amorphous defects influence shock propagation and attenuation. One key finding is that small amorphous defects attenuate shocks much less than larger ones, and the underlying molecular mechanisms are identified. These findings show how nanoscale defects could be engineered to tune shock attenuation in pure polymers and polymer nanocomposites.
Takahide Kubota, Yusuke Ina, Zhenchao Wen, Hiroyuki Narisawa, and Koki Takanashi
Phys. Rev. Materials 1, 044402 (2017) - Published 13 September, 2017
Giant magnetoresistance effect (GMR) is enhanced by utilizing an 1 AgMg ordered alloy spacer and half-metallic Co(Fe,Mn)Si Heusler alloy electrodes into junctions with current-perpendicular-to-plane (CPP) geometry. Single crystalline layered films were successfully fabricated including Co(Fe,Mn)Si | AgMg | Co(Fe,Mn)Si structure with chemically ordered phases for each layer. A maximum resistance change of 25 mΩ μm is observed at room temperature for the CPP-GMR junctions under an optimum condition. The performance of the junctions is sufficiently high and applicable to highly sensitive magnetic sensor applications, such as a read-head-device of the next generation hard disk drives.
S. Zhang, N. Aryal, K. Huang, K.-W. Chen, Y. Lai, D. Graf, T. Besara, T. Siegrist, E. Manousakis, and R. E. Baumbach
Phys. Rev. Materials 1, 044404 (2017) - Published 25 September, 2017
It remains challenging to predict specific behavior in -electron compounds. This necessitates intersections between experimental and computational methods to navigate the chemical phase space. Following this approach, the authors investigated CeAuAlGe, which features a triangular Ce-sublattice that could host magnetic frustration. Calculations reveal that introduction of an on -site Coulomb repulsion (Hubbard) results in antiferromagnetic order and causes the -electron bands to move away from the Fermi level, resulting in a Fermi surface that is dominated by light charge carrier mass , , and bands: this is . Experiments further show that the magnetism is only weakly frustrated due to crystal electric field splitting of the Hund’s rule multiplet. These results provide a complete picture of the electronic/magnetic behavior of CeAuAlGe and open the door to a guided exploration of nearby analogues.
Jonas Johansson and Masoomeh Ghasemi
Phys. Rev. Materials 1, 040401(R) (2017) - Published 28 September, 2017
Abderrezak Torche, Francesco Mauri, Jean-Christophe Charlier, and Matteo Calandra
Phys. Rev. Materials 1, 041001(R) (2017) - Published 18 September, 2017
Yinsheng Guo, Omer Yaffe, Daniel W. Paley, Alexander N. Beecher, Trevor D. Hull, Guilherme Szpak, Jonathan S. Owen, Louis E. Brus, and Marcos A. Pimenta
Phys. Rev. Materials 1, 042401(R) (2017) - Published 27 September, 2017
In understanding the emerging photovoltaic materials lead-halide perovskites, orientational dynamics of the organic cations has garnered much attention, whereas the lead-halide framework is the actual optoelectronically active component. The interplay between the organic and inorganic moieties is thus key to a complete picture linking structural dynamics to electronic properties. Yet the mechanism and consequences of this organic-inorganic coupling have largely been obscured. This work elucidates the unique structural role of the organic dipolar cations. Frustrated competition between the organic and inorganic structural ordering results in an incommensurate phase. The authors uncover a new hybrid amplitudon phonon showing soft mode behavior.
Etienne Jambon-Puillet, Christophe Josserand, and Suzie Protière
Phys. Rev. Materials 1, 042601(R) (2017) - Published 11 September, 2017
Solid particles are found in many applications from liquid marbles to Pickering emulsion scan as they attach to liquid interfaces and modify their properties. Yet, the mechanical response of particle laden interfaces remains poorly understood. The authors compress floating monolayers of large and dense particles that they call granular rafts. They observe that rafts wrinkle and then fold under compression just like an elastic sheet. However, quantitative comparisons with a continuous elastic model of the interface reveal that the discrete and frictional nature of the raft cannot be neglected. This work shows that these composite materials exhibit both a plastic transition and jamming dynamics.
Lei Zhang, X. Fu, M. Hohage, P. Zeppenfeld, and L. D. Sun
Phys. Rev. Materials 1, 043401 (2017) - Published 7 September, 2017
Sanxi Yao, Qin Gao, Michael Widom, Christopher Marvel, and Martin Harmer
Phys. Rev. Materials 1, 043402 (2017) - Published 8 September, 2017
Yunsic Shim and Jacques G. Amar
Phys. Rev. Materials 1, 043403 (2017) - Published 11 September, 2017
An important fundamental problem concerns how steps roughen during metal atom deposition of dissimilar materials. In this work, the authors use temperature-accelerated dynamics (TAD) simulations to explain the dramatic change in the step morphology observed in Fe growth on a Cu(100) vicinal substrate. Their TAD simulations indicate that it is due to a variety of unexpected complex multiatom interlayer diffusion processes near step-edges whose barriers are significantly reduced due to the existence of strong Fe-Fe and Fe-Cu interactions as well as strain effects. These results may also provide an explanation for the instabilities observed in growth on vicinal Ni/Cu(100) and Co/Cu(100) surfaces with [110] steps.
Cyrus Schaaf, Michael Jenkins, Robell Morehouse, Dane Stanfield, Stephen McDowall, Brad L. Johnson, and David L. Patrick
Phys. Rev. Materials 1, 043404 (2017) - Published 11 September, 2017
The electronic and optical properties of molecular semiconductor thin films are directly linked to nanoscale structural characteristics such as domain size and spatial distributions. For organic active layers used in technological applications, films are often prepared by solution-phase deposition techniques such as spin casting and solvent-based printing. Our current theoretical understanding of crystallization in quasi-two-dimensional liquid environments is unable to provide much insight, let alone predictive design guidance for tailoring films with specific nanostructural characteristics. Here, the authors introduce a comprehensive model treating solution-based film formation enabling quantitative prediction of domain formation rates, coverage, and spacing statistics and their dependence on experimental parameters. Excellent agreement is observed with measurements on polycrystalline tetracene films, leading to a set of general design rules enabling predictive morphological control in solution-processed molecular crystalline films.
Nan Wang, Nathan Smith, and Nikolas Provatas
Phys. Rev. Materials 1, 043405 (2017) - Published 28 September, 2017
Zhijun Wang, C. T. Liu, and Peng Dou
Phys. Rev. Materials 1, 043601 (2017) - Published 1 September, 2017
Zhiliang Pan and Timothy J. Rupert
Phys. Rev. Materials 1, 043602 (2017) - Published 1 September, 2017
Chi Chen, Zhi Deng, Richard Tran, Hanmei Tang, Iek-Heng Chu, and Shyue Ping Ong
Phys. Rev. Materials 1, 043603 (2017) - Published 15 September, 2017
Sourabh B. Kadambi and Srikanth Patala
Phys. Rev. Materials 1, 043604 (2017) - Published 26 September, 2017
V. Panchal, N. Garg, H. K. Poswal, D. Errandonea, P. Rodríguez-Hernández, A. Muñoz, and E. Cavalli
Phys. Rev. Materials 1, 043605 (2017) - Published 27 September, 2017
Robert M. Elder, Thomas C. O’Connor, Tanya L. Chantawansri, Yelena R. Sliozberg, Timothy W. Sirk, In-Chul Yeh, Mark O. Robbins, and Jan W. Andzelm
Phys. Rev. Materials 1, 043606 (2017) - Published 28 September, 2017
Semicrystalline polymers, like polyethylene (PE), are attractive for many mechanically demanding applications, where shock compression occurs. However, their complex, compositelike microstructure comprises amorphous and crystalline domains across multiple length scales, and the relation between microstructure and performance is under continuing investigation. Here, the authors combine simple continuum-level calculations with nonequilibrium molecular dynamics simulations of shock in semicrystalline PE to understand how amorphous defects influence shock propagation and attenuation. One key finding is that small amorphous defects attenuate shocks much less than larger ones, and the underlying molecular mechanisms are identified. These findings show how nanoscale defects could be engineered to tune shock attenuation in pure polymers and polymer nanocomposites.
Simone Marocchi, Stefano Pittalis, and Irene D'Amico
Phys. Rev. Materials 1, 043801 (2017) - Published 7 September, 2017
Walter R. L. Lambrecht, Churna Bhandari, and Mark van Schilfgaarde
Phys. Rev. Materials 1, 043802 (2017) - Published 19 September, 2017
F. Nilsson, L. Boehnke, P. Werner, and F. Aryasetiawan
Phys. Rev. Materials 1, 043803 (2017) - Published 21 September, 2017
Strongly correlated materials are typically simulated using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), - . The resulting spectral function of correlated metals consists of a renormalized quasiparticle peak and Hubbard sidebands arising from atomiclike local transitions. Here, authors present a - method that includes a - - - . They show that the long-range correlations provide a new interpretation of the satellites in SrVO, in terms of plasmons instead of Hubbard bands, and that they are essential to reproduce the satellites of the cubic perovskite SrMoO, not obtainable within DFT+DMFT. Using stretched sodium as a model they also show that the long-range screening is crucial to capture the correct increasing trend in the effective local interaction as the lattice constant is increased. This work suggests that a proper interpretation of satellite features requires a - and - simulation approach.
Karol Palczynski, Andreas Wilke, Manfred Paeschke, and Joachim Dzubiella
Phys. Rev. Materials 1, 043804 (2017) - Published 27 September, 2017
Frank Ceballos, Peymon Zereshki, and Hui Zhao
Phys. Rev. Materials 1, 044001 (2017) - Published 6 September, 2017
H. Lind, J. Halim, S. I. Simak, and J. Rosen
Phys. Rev. Materials 1, 044002 (2017) - Published 7 September, 2017
Željko Šljivančanin and Milivoj Belić
Phys. Rev. Materials 1, 044003 (2017) - Published 8 September, 2017
Yuzheng Guo and John Robertson
Phys. Rev. Materials 1, 044004 (2017) - Published 11 September, 2017
Z. W. Li, H. Guo, Z. Hu, T. S. Chan, K. Nemkovski, and A. C. Komarek
Phys. Rev. Materials 1, 044005 (2017) - Published 15 September, 2017
Sergio Illera, Miguel Pruneda, Luciano Colombo, and Pablo Ordejón
Phys. Rev. Materials 1, 044006 (2017) - Published 18 September, 2017
Cong Chen, Shan-Shan Wang, Lei Liu, Zhi-Ming Yu, Xian-Lei Sheng, Ziyu Chen, and Shengyuan A. Yang
Phys. Rev. Materials 1, 044201 (2017) - Published 6 September, 2017
Petar Pervan and Predrag Lazić
Phys. Rev. Materials 1, 044202 (2017) - Published 7 September, 2017
Yu Liu, Zhilin Li, Liwei Guo, Xiaolong Chen, Ye Yuan, Chi Xu, René Hübner, Shavkat Akhmadaliev, Arkady V. Krasheninnikov, Alpha T. N'Diaye, Elke Arenholz, Manfred Helm, and Shengqiang Zhou
Phys. Rev. Materials 1, 044203 (2017) - Published 25 September, 2017
Sinéad M. Griffin and Jeffrey B. Neaton
Phys. Rev. Materials 1, 044401 (2017) - Published 12 September, 2017
Takahide Kubota, Yusuke Ina, Zhenchao Wen, Hiroyuki Narisawa, and Koki Takanashi
Phys. Rev. Materials 1, 044402 (2017) - Published 13 September, 2017
Giant magnetoresistance effect (GMR) is enhanced by utilizing an 1 AgMg ordered alloy spacer and half-metallic Co(Fe,Mn)Si Heusler alloy electrodes into junctions with current-perpendicular-to-plane (CPP) geometry. Single crystalline layered films were successfully fabricated including Co(Fe,Mn)Si | AgMg | Co(Fe,Mn)Si structure with chemically ordered phases for each layer. A maximum resistance change of 25 mΩ μm is observed at room temperature for the CPP-GMR junctions under an optimum condition. The performance of the junctions is sufficiently high and applicable to highly sensitive magnetic sensor applications, such as a read-head-device of the next generation hard disk drives.
Rachel Hecht, Samuel F. Cieszymski, Eugene V. Colla, and M. B. Weissman
Phys. Rev. Materials 1, 044403 (2017) - Published 18 September, 2017
S. Zhang, N. Aryal, K. Huang, K.-W. Chen, Y. Lai, D. Graf, T. Besara, T. Siegrist, E. Manousakis, and R. E. Baumbach
Phys. Rev. Materials 1, 044404 (2017) - Published 25 September, 2017
It remains challenging to predict specific behavior in -electron compounds. This necessitates intersections between experimental and computational methods to navigate the chemical phase space. Following this approach, the authors investigated CeAuAlGe, which features a triangular Ce-sublattice that could host magnetic frustration. Calculations reveal that introduction of an on -site Coulomb repulsion (Hubbard) results in antiferromagnetic order and causes the -electron bands to move away from the Fermi level, resulting in a Fermi surface that is dominated by light charge carrier mass , , and bands: this is . Experiments further show that the magnetism is only weakly frustrated due to crystal electric field splitting of the Hund’s rule multiplet. These results provide a complete picture of the electronic/magnetic behavior of CeAuAlGe and open the door to a guided exploration of nearby analogues.
Oleg O. Brovko and Erio Tosatti
Phys. Rev. Materials 1, 044405 (2017) - Published 25 September, 2017
M. Twengström, L. Bovo, M. J. P. Gingras, S. T. Bramwell, and P. Henelius
Phys. Rev. Materials 1, 044406 (2017) - Published 26 September, 2017
Yi-Hsin Su, Yen Chuang, Chia-You Liu, Jiun-Yun Li, and Tzu-Ming Lu
Phys. Rev. Materials 1, 044601 (2017) - Published 14 September, 2017
E. Mehes and C. H. Patterson
Phys. Rev. Materials 1, 044602 (2017) - Published 29 September, 2017
G. M. Klemencic, J. M. Fellows, J. M. Werrell, S. Mandal, S. R. Giblin, R. A. Smith, and O. A. Williams
Phys. Rev. Materials 1, 044801 (2017) - Published 6 September, 2017
Xian Lin Zeng, Thomas Karwoth, Michael R. Koblischka, Uwe Hartmann, Denis Gokhfeld, Crosby Chang, and Thomas Hauet
Phys. Rev. Materials 1, 044802 (2017) - Published 8 September, 2017
F. Abud, L. E. Correa, I. R. Souza Filho, A. J. S. Machado, M. S. Torikachvili, and R. F. Jardim
Phys. Rev. Materials 1, 044803 (2017) - Published 8 September, 2017
Si-Qi Wu, Zhi-Cheng Wang, Chao-Yang He, Zhang-Tu Tang, Yi Liu, and Guang-Han Cao
Phys. Rev. Materials 1, 044804 (2017) - Published 8 September, 2017
Babar Shabbir, He Huang, Chao Yao, Yanwei Ma, Shixue Dou, Tom H. Johansen, Hideo Hosono, and Xiaolin Wang
Phys. Rev. Materials 1, 044805 (2017) - Published 20 September, 2017
Jin Yu, Lihua Qu, Edo van Veen, Mikhail I. Katsnelson, and Shengjun Yuan
Phys. Rev. Materials 1, 045001 (2017) - Published 18 September, 2017
Abhishek Khetan, Heinz Pitsch, and Venkatasubramanian Viswanathan
Phys. Rev. Materials 1, 045401 (2017) - Published 5 September, 2017
Zhesheng Chen, Min-i Lee, Zailan Zhang, Hiba Diab, Damien Garrot, Ferdinand Lédée, Pierre Fertey, Evangelos Papalazarou, Marino Marsi, Carlito Ponseca, Emmanuelle Deleporte, Antonio Tejeda, and Luca Perfetti
Phys. Rev. Materials 1, 045402 (2017) - Published 26 September, 2017
Yiou Zhang, Kinfai Tse, Xudong Xiao, and Junyi Zhu
Phys. Rev. Materials 1, 045403 (2017) - Published 27 September, 2017
Zijing Ding, Lei Yan, Zi Li, Wei Ma, Gang Lu, and Sheng Meng
Phys. Rev. Materials 1, 045404 (2017) - Published 27 September, 2017
Shin Yabuuchi, Yosuke Kurosaki, Akinori Nishide, Naoto Fukatani, and Jun Hayakawa
Phys. Rev. Materials 1, 045405 (2017) - Published 28 September, 2017
Andrea Cepellotti and Nicola Marzari
Phys. Rev. Materials 1, 045406 (2017) - Published 29 September, 2017
Yongliang Zhang, Jing Cai, Lijun Yang, Qiang Wu, Xizhang Wang, and Zheng Hu
Phys. Rev. Materials 1, 046001 (2017) - Published 5 September, 2017
S. K. Mishra, R. S. Ningthoujam, R. Mittal, R. K. Vatsa, M. Zbiri, K. Shitaljit Sharma, B. P. Singh, P. U. Sastry, T. Hansen, H. Schober, and S. L. Chaplot
Phys. Rev. Materials 1, 046002 (2017) - Published 15 September, 2017
Stefan P. Schießl, Xander de Vries, Marcel Rother, Andrea Massé, Maximilian Brohmann, Peter A. Bobbert, and Jana Zaumseil
Phys. Rev. Materials 1, 046003 (2017) - Published 27 September, 2017