All-optical hyperpolarization of electron and nuclear spins in diamond
B. L. Green, B. G. Breeze, G. J. Rees, J. V. Hanna, J.-P. Chou, V. Ivády, A. Gali, and M. E. Newton
Phys. Rev. B 96, 054101 (2017) - Published 1 August, 2017
Rules and mechanisms governing octahedral tilts in perovskites under pressure
H. J. Xiang, Mael Guennou, Jorge Íñiguez, Jens Kreisel, and L. Bellaiche
Phys. Rev. B 96, 054102 (2017) - Published 2 August, 2017
Simple way to apply nonlocal van der Waals functionals within all-electron methods
Fabien Tran, Julia Stelzl, David Koller, Thomas Ruh, and Peter Blaha
Phys. Rev. B 96, 054103 (2017) - Published 2 August, 2017
Solid-state simulations at the quantum mechanics level are mostly done by means of density functional theory (DFT). With the development of a new type of functionals about a decade ago, the accuracy of DFT for systems with relevant van der Waals interactions increased. These functionals, the so-called van der Waals functionals, have been used extensively by the pseudopotential solid-state community, but, for technical reasons, not by the community that uses all-electron methods. Here, the authors present a very simple way for the implementation of van der Waals functionals within the framework of all-electron methods. At that, the advantages of the algorithm, used in the pseudopotential methods, are preserved. The development should lead to a much more widespread use of the van der Waals functionals in the all-electron community.
Near-field limitations of Fresnel-regime coherent diffraction imaging
Benjamin A. Pound, John L. Barber, Kimberly Nguyen, Matthew C. Tyson, and Richard L. Sandberg
Phys. Rev. B 96, 054104 (2017) - Published 4 August, 2017
Effect of Pt substitution on the magnetocrystalline anisotropy of : A competition between chemistry and elasticity
L. Caron, B. Dutta, P. Devi, M. Ghorbani Zavareh, T. Hickel, R. Cabassi, F. Bolzoni, S. Fabbrici, F. Albertini, C. Felser, and Sanjay Singh
Phys. Rev. B 96, 054105 (2017) - Published 7 August, 2017
Temperature of emergence of a transformational process zone at a crack tip
A. Boulbitch and A. L. Korzhenevskii
Phys. Rev. B 96, 054106 (2017) - Published 7 August, 2017
Thermally assisted ordering in Mott insulators
Hunter Sims, Eva Pavarini, and Erik Koch
Phys. Rev. B 96, 054107 (2017) - Published 8 August, 2017
Phase transition of tetragonal copper sulfide at low temperatures
D. Zimmer, J. Ruiz-Fuertes, L. Bayarjargal, E. Haussühl, B. Winkler, J. Zhang, C. Q. Jin, V. Milman, E. Alig, and L. Fink
Phys. Rev. B 96, 054108 (2017) - Published 11 August, 2017
Phase coexistence and Landau expansion parameters for a single crystal
Hangbo Zhang, Xiaoyan Lu, Ruixue Wang, Chunying Wang, Limei Zheng, Zhen Liu, Chao Yang, Rui Zhang, Bin Yang, and Wenwu Cao
Phys. Rev. B 96, 054109 (2017) - Published 14 August, 2017
Computer simulation of thermal conductivity in vulcanized polyisoprene at variable strain and temperature
Sven Engelmann, Jan Meyer, and Reinhard Hentschke
Phys. Rev. B 96, 054110 (2017) - Published 14 August, 2017
Ab initio molecular dynamics study of the structural and electronic transition in
Dušan Plašienka, Roman Martoňák, and Marcus C. Newton
Phys. Rev. B 96, 054111 (2017) - Published 15 August, 2017
Defects and oxidation resilience in InSe
K. J. Xiao, A. Carvalho, and A. H. Castro Neto
Phys. Rev. B 96, 054112 (2017) - Published 17 August, 2017
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics: A self-consistent mesoscopic switching model
Ruben Khachaturyan, Jens Wehner, and Yuri A. Genenko
Phys. Rev. B 96, 054113 (2017) - Published 17 August, 2017
Strange metal from Gutzwiller correlations in infinite dimensions
Wenxin Ding, Rok Žitko, Peizhi Mai, Edward Perepelitsky, and B. Sriram Shastry
Phys. Rev. B 96, 054114 (2017) - Published 18 August, 2017
Insights into the dielectric response of ferroelectric relaxors from statistical modeling
J. Liu, F. Li, Y. Zeng, Z. Jiang, L. Liu, D. Wang, Z.-G. Ye, and C.-L. Jia
Phys. Rev. B 96, 054115 (2017) - Published 22 August, 2017
Electric-field-induced phase transition and electrocaloric effect in PMN-PT
H. H. Wu and R. E. Cohen
Phys. Rev. B 96, 054116 (2017) - Published 24 August, 2017
Structural and ferroelectric phase evolution in
Christopher J. Hawley, Liyan Wu, Geoffrey Xiao, Ilya Grinberg, Andrew M. Rappe, Peter K. Davies, and Jonathan E. Spanier
Phys. Rev. B 96, 054117 (2017) - Published 28 August, 2017
Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion
Valery I. Levitas, Hao Chen, and Liming Xiong
Phys. Rev. B 96, 054118 (2017) - Published 29 August, 2017




