High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects
Raffaello Bianco, Ion Errea, Matteo Calandra, and Francesco Mauri
Phys. Rev. B 97, 214101 (2018) - Published 8 June, 2018
Field-induced polarization rotation and phase transitions in piezoceramics observed by in situ high-energy x-ray scattering
Dong Hou, Tedi-Marie Usher, Lovro Fulanovic, Marko Vrabelj, Mojca Otonicar, Hana Ursic, Barbara Malic, Igor Levin, and Jacob L. Jones
Phys. Rev. B 97, 214102 (2018) - Published 12 June, 2018
Prolonged mixed phase induced by high pressure in MnRuP
Raimundas Sereika, Wei Wu, Changyong Park, Curtis Kenney-Benson, Dale L. Brewe, Steve M. Heald, Jianbo Zhang, Sorb Yesudhas, Hongshan Deng, Bijuan Chen, Jianlin Luo, Yang Ding, and Ho-kwang Mao
Phys. Rev. B 97, 214103 (2018) - Published 15 June, 2018
Native point defects and impurities in hexagonal boron nitride
L. Weston, D. Wickramaratne, M. Mackoit, A. Alkauskas, and C. G. Van de Walle
Phys. Rev. B 97, 214104 (2018) - Published 18 June, 2018
Hexagonal boron nitride (-BN) is a technologically important electronic and dielectric material. Recently, research into this material has intensified due to the discovery of bright single-photon-emitting color centers in the form of point defects, with potential applications in advanced quantum technologies. Despite this technological promise, the defect physics of this material is still largely unexplored. Here, the authors have performed detailed first-principles investigations of the defect properties of -BN, finding that the defect physics of this material is dictated by impurities, in particular carbon, oxygen, and hydrogen. They show how the defect properties of this material can be selectively engineered by growth or processing conditions. These insights will be fundamental to controlled generation of single-photon emitters and for general defect engineering of this material.
Thermodynamic properties of at super-Earth mantle conditions
D. E. Fratanduono, M. Millot, R. G. Kraus, D. K. Spaulding, G. W. Collins, P. M. Celliers, and J. H. Eggert
Phys. Rev. B 97, 214105 (2018) - Published 21 June, 2018
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, and Roger C. Reed
Phys. Rev. B 97, 214106 (2018) - Published 28 June, 2018







