Metastable state in a tensile-strained grain boundary: A first-principles study
Fan-Shun Meng, Yong-Li Liu, Hui Zhang, Jiu-Hui Li, Xing Zhao, and Yang Qi
Phys. Rev. B 97, 054101 (2018) - Published 2 February, 2018
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids
Bingqing Cheng and Michele Ceriotti
Phys. Rev. B 97, 054102 (2018) - Published 6 February, 2018
Influence of defects on the thermal conductivity of compressed LiF
R. E. Jones and D. K. Ward
Phys. Rev. B 97, 054103 (2018) - Published 8 February, 2018
Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values
Pablo López Ríos, Bartomeu Monserrat, and Richard J. Needs
Phys. Rev. B 97, 054104 (2018) - Published 12 February, 2018
Effect of imperfections on the hyperuniformity of many-body systems
Jaeuk Kim and Salvatore Torquato
Phys. Rev. B 97, 054105 (2018) - Published 12 February, 2018
Raman spectroscopy of femtosecond multipulse irradiation of vitreous silica: Experiment and simulation
N. S. Shcheblanov, M. E. Povarnitsyn, K. N. Mishchik, and A. Tanguy
Phys. Rev. B 97, 054106 (2018) - Published 13 February, 2018
Meta-screening and permanence of polar distortion in metallized ferroelectrics
Hong Jian Zhao, Alessio Filippetti, Carlos Escorihuela-Sayalero, Pietro Delugas, Enric Canadell, L. Bellaiche, Vincenzo Fiorentini, and Jorge Íñiguez
Phys. Rev. B 97, 054107 (2018) - Published 15 February, 2018
Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling
Sobhit Singh, Irais Valencia-Jaime, Olivia Pavlic, and Aldo H. Romero
Phys. Rev. B 97, 054108 (2018) - Published 20 February, 2018
Room-temperature relaxor ferroelectricity and photovoltaic effects in tin titanate directly deposited on a silicon substrate
Radhe Agarwal, Yogesh Sharma, Siliang Chang, Krishna C. Pitike, Changhee Sohn, Serge M. Nakhmanson, Christos G. Takoudis, Ho Nyung Lee, Rachel Tonelli, Jonathan Gardner, James F. Scott, Ram S. Katiyar, and Seungbum Hong
Phys. Rev. B 97, 054109 (2018) - Published 20 February, 2018
Investigation of the spin-lattice coupling in antiperovskites
Kewen Shi, Ying Sun, Claire V. Colin, Lei Wang, Jun Yan, Sihao Deng, Huiqing Lu, Wenjun Zhao, Yamaura Kazunari, Pierre Bordet, and Cong Wang
Phys. Rev. B 97, 054110 (2018) - Published 20 February, 2018
Band Jahn-Teller structural phase transition in
E. Svanidze, C. Georgen, A. M. Hallas, Q. Huang, J. M. Santiago, J. W. Lynn, and E. Morosan
Phys. Rev. B 97, 054111 (2018) - Published 23 February, 2018
Origins of -type doping difficulties in perovskite stannates
L. Weston, L. Bjaalie, K. Krishnaswamy, and C. G. Van de Walle
Phys. Rev. B 97, 054112 (2018) - Published 26 February, 2018
Materials that are simultaneously transparent and electrically conductive play a key role in optoelectronic devices. Barium stannate has recently come to the forefront as a promising new transparent conductor, but its conductivity has been difficult to control. The authors have performed computational studies to determine the mechanisms that limit doping. They find that atomic-scale defects, such as vacancies in the crystal lattice, are responsible, but their formation can be controlled by tailoring the growth conditions. The authors also investigated related materials, such as strontium stannate and calcium stannate, which are transparent even in the ultraviolet. Calcium stannate is found to always be insulating, but guidelines are provided for maximizing the conductivity of the strontium compound.
Dislocation dynamics and crystal plasticity in the phase-field crystal model
Audun Skaugen, Luiza Angheluta, and Jorge Viñals
Phys. Rev. B 97, 054113 (2018) - Published 26 February, 2018
Landau expansion parameters and the O-T phase transition of a single crystal
Hangbo Zhang, Xiaoyan Lu, Chunying Wang, Limei Zheng, Bin Yang, and Wenwu Cao
Phys. Rev. B 97, 054114 (2018) - Published 28 February, 2018

