Charge density waves and soft phonon evolution in the superconductor
Tom Lacmann, Sofia-Michaela Souliou, Fabian Henssler, Mehdi Frachet, Philippa Helen McGuinness, Michael Merz, Björn Wehinger, Daniel A. Chaney, Amir-Abbas Haghighirad, Rolf Heid, and Matthieu Le Tacon
Phys. Rev. B 112, 054101 (2025) - Published 4 August, 2025
The authors investigate here the interplay of incommensurate and commensurate charge density waves (CDWs) in superconducting BaNi(AsP) using thermal diffuse and inelastic x-ray scattering. While phosphorus substitution rapidly suppresses structural transitions, incommensurate CDW fluctuations remain robust. First-principles lattice dynamics capture most of the diffuse scattering, linking it to the soft-phonon-driven incommensurate CDW. In contrast, the commensurate CDW and triclinic phase show no phonon anomalies, indicating that these transitions are not driven by conventional lattice instabilities.
Shock equation of state and critical vaporization of from ab initio simulations
Fei-Yang Xu, Zhi-Guo Li, Hongxing Song, Lei Liu, Huayun Geng, Xiang-Rong Chen, and Jianbo Hu
Phys. Rev. B 112, 054102 (2025) - Published 4 August, 2025
Thermally induced phase transition in low-dimensional tungsten: Unraveling the roles of size and impurity
Shanshan Wu, Yuxuan Hou, Peili Zhao, Ying Zhang, Lei Li, Pei Li, Ruilong Huang, Jie Hu, Shuangfeng Jia, He Zheng, and Jianbo Wang
Phys. Rev. B 112, 054103 (2025) - Published 4 August, 2025
Structural phase transitions in lightly doped systems
Sayak Mandal, Swapnil Shukla, Rohit Kumar Rohj, Titas Pramanik, Boby Joseph, and D. D. Sarma
Phys. Rev. B 112, 054104 (2025) - Published 12 August, 2025
Lattice thermal conductivity of under high pressure
Shi He, Junyi Miao, Kaihua He, Wei Dai, Haihua Chen, Xiucai He, Yi Ran, and Cheng Lu
Phys. Rev. B 112, 054105 (2025) - Published 13 August, 2025
Pressure-induced mechanical instabilities in cubic SiC: Structural and electronic properties
Carlos P. Herrero, Eduardo R. Hernández, Gabriela Herrero-Saboya, and Rafael Ramírez
Phys. Rev. B 112, 054106 (2025) - Published 19 August, 2025
Atomic-scale phase-field modeling for ferroelectrics
Kairi Masuda and Andrew M. Rappe
Phys. Rev. B 112, 054107 (2025) - Published 26 August, 2025
Phase-field modeling has been used to visualize local thermodynamic states, that is, spatially inhomogeneous free energy, entropy, and stress in ferroelectrics. Here, the authors show that phase-field modeling can be extended to the atomic scale by combining variational Gaussian theory with a bond-valence interatomic potential. Using this approach, they visualize atomic-resolution thermodynamic states in PbTiO and find that the ferroelectric–paraelectric transition may be driven by a local increase in the vibrational free energy of Pb atoms.
Atomic cluster expansion interatomic potentials for lithium: Investigating the solid and liquid phases
Prashanth Srinivasan, Siddharth Puri, Karen Pacho Dominguez, Andrew P. Horsfield, Mark R. Gilbert, and Duc Nguyen-Manh
Phys. Rev. B 112, 054108 (2025) - Published 27 August, 2025







