Prediction of perovskite-related structures in ( = Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization
Atsuto Seko and Shintaro Ishiwata
Phys. Rev. B 101, 134101 (2020) - Published 6 April, 2020
Here, the authors predict the stability of oxygen-deficient perovskite structures in cuprates by density functional theory calculations. They introduce a combination of cluster expansion, Gaussian process, and Bayesian optimization to find stable oxygen-deficient structures. The calculations not only reproduce the reported structures but suggest the presence of unknown oxygen-deficient perovskite structures, some of which are stabilized at high pressures. This work demonstrates the great applicability of the present computational procedure for the elucidation of the structural stability of strongly correlated oxides.
Single-layer Janus black arsenic-phosphorus (b-AsP): Optical dichroism, anisotropic vibrational, thermal, and elastic properties
L. L. Li, C. Bacaksiz, M. Nakhaee, R. Pentcheva, F. M. Peeters, and M. Yagmurcukardes
Phys. Rev. B 101, 134102 (2020) - Published 8 April, 2020
Symmetry breakings in a metal organic framework with a confined guest
Céline Mariette, Elżbieta Trzop, Jean-Yves Mevellec, Abdou Boucekkine, Aziz Ghoufi, Guillaume Maurin, Eric Collet, M. Carmen Muñoz, José Antonio Real, and Bertrand Toudic
Phys. Rev. B 101, 134103 (2020) - Published 9 April, 2020
Role of spin-orbit coupling in the alloying behavior of multilayer solid solutions revealed by a first-principles cluster expansion
A. Ektarawong, T. Bovornratanaraks, and B. Alling
Phys. Rev. B 101, 134104 (2020) - Published 13 April, 2020
Breakdown of Arrhenius law of temperature-dependent vacancy concentration in fcc lanthanum
Lucian Mathes, Thomas Gigl, Michael Leitner, and Christoph Hugenschmidt
Phys. Rev. B 101, 134105 (2020) - Published 15 April, 2020
Temperature-induced structural change through the glass transition of silicate glass by neutron diffraction
Ying Shi, Ozgur Gulbiten, Jörg Neuefeind, Dong Ma, Albert P. Song, Bryan Wheaton, Mathieu Bauchy, and Stephen R. Elliott
Phys. Rev. B 101, 134106 (2020) - Published 16 April, 2020
Elastic Hamiltonians for quantum analog applications
Choonlae Cho, Sunkyu Yu, and Namkyoo Park
Phys. Rev. B 101, 134107 (2020) - Published 16 April, 2020
High-temperature superconductivity in the Ti-H system at high pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov, Xinfeng Li, Xiao Dong, Huafeng Dong, and Shengnan Wang
Phys. Rev. B 101, 134108 (2020) - Published 17 April, 2020
Prediction of -type under pressure
Kai Hu, Jichun Lian, Li Zhu, Qinjun Chen, and Sheng-Yi Xie
Phys. Rev. B 101, 134109 (2020) - Published 17 April, 2020
Experimental characterization of spin- silicon vacancy centers in -SiC
Harpreet Singh, Andrei N. Anisimov, Sergei S. Nagalyuk, Eugenii N. Mokhov, Pavel G. Baranov, and Dieter Suter
Phys. Rev. B 101, 134110 (2020) - Published 27 April, 2020
Gauging defects in quantum spin systems: A case study
Jacob C. Bridgeman, Alexander Hahn, Tobias J. Osborne, and Ramona Wolf
Phys. Rev. B 101, 134111 (2020) - Published 27 April, 2020
Prediction of a novel high-pressure phase of hydrogen peroxide
Xinyu Zhang, Wenbo Zhao, Siyu Liu, Lihua Yang, Qing Guo, Jian Lv, and Yanchao Wang
Phys. Rev. B 101, 134112 (2020) - Published 29 April, 2020
: A potentially antiferroelectric Aurivillius phase
Hania Djani, Emma E. McCabe, W. Zhang, P. S. Halasyamani, A. Feteira, Jordan Bieder, Eric Bousquet, and Philippe Ghosez
Phys. Rev. B 101, 134113 (2020) - Published 29 April, 2020




