Electrostatic interactions in atomistic and machine-learned potentials for polar materials
Lorenzo Monacelli and Nicola Marzari
Phys. Rev. B 113, 094101 (2026) - Published 2 March, 2026
This work presents a novel first-principles approach for simulating electrostatic forces in polar materials, a crucial component often lacking in machine-learning interatomic potentials. Long-range electrostatic interactions play a fundamental role and, although machine learning force fields have rapidly improved, their description of the atomic environment is local, thus hampering their applicability to real-world problems. Few methods have been proposed to address this issue, and all of them require extensive retraining of the force field. The approach here overcomes these limitations: it is derived from first principles and eliminates the need for new ab initio simulations on the training set. Furthermore, it can be easily implemented alongside existing and available force fields. The method is released as an open-source package that can be readily employed in simulations. It is highly versatile and user friendly. The authors anticipate that this new approach will have a significant impact on materials simulations.
Mechanical, electronic, and optical properties, and quantum capacitance of Janus (, Cr, Mn, Hf; , F, OH) MXenes: First-principles predictions
Xiao-Hong Li, Rui-Wen Yan, and Wu-Ming Liu
Phys. Rev. B 113, 094102 (2026) - Published 2 March, 2026
Incorporating Gibbs free energy into interatomic potential fitting
Liangrui Wei and Yang Sun
Phys. Rev. B 113, 094103 (2026) - Published 2 March, 2026
The Gibbs free energy is one of the most fundamental quantities governing the thermodynamics of materials, particularly under extreme conditions. Here, the authors introduce a framework that incorporates the Gibbs free energy into interatomic potential development. The method is rooted in Hamiltonian thermodynamic integration and is integrated with conventional fitting procedures, providing systematic control over both structural and thermodynamic properties. Applications to nickel and iron oxide systems demonstrate improved thermodynamic accuracy in molecular dynamics simulations at high pressures and temperatures.
Hydrogen absorption in intermetallic compounds from first principles
Olivier Nadeau, Romuald Béjaud, Lucas Baguet, Grégory Geneste, François Bottin, and Gabriel Antonius
Phys. Rev. B 113, 094104 (2026) - Published 3 March, 2026
Corner-dependent excitation characteristics of higher-order topological corner states in valley phononic crystals
Yulin Li and Jian Li
Phys. Rev. B 113, 094105 (2026) - Published 9 March, 2026
Temperature-dependent charge density waves in through anharmonic lattice energetics
Sohee Park, Young-Kyun Kwon, and Changwon Park
Phys. Rev. B 113, 094106 (2026) - Published 9 March, 2026
Acoustic perfect resonance transmission in zero index metamaterials induced by symmetry
Haixiao Zhang, Wenhao Du, Lei Shen, Yiwei Zhang, Xin Gao, Yu Bao, Xiaoli Liu, and Han Zhang
Phys. Rev. B 113, 094107 (2026) - Published 10 March, 2026
Atomistic mechanisms of pressure-induced phase transitions in the heat-storage material
Stefan Jütten, Peitao Liu, Liang Zuo, Xing-Qiu Chen, and Thomas Bredow
Phys. Rev. B 113, 094108 (2026) - Published 16 March, 2026
Interlayer coupling induced ferroelectricity in bilayer α-As
In Kee Park and Geunsik Lee
Phys. Rev. B 113, 094109 (2026) - Published 16 March, 2026
Revision of the high Poisson ratio phenomenon in copper prior to shock melting
Qian-Yi Feng, Zi-Yue Yu, Jing-Yi Mai, Qi-Shuo Zhang, Li-Li Huang, Cheng-Jin Huang, Mu Li, Shi Chen, and Hong-Ping Zhang
Phys. Rev. B 113, 094110 (2026) - Published 17 March, 2026
Two-stage ferroelastic transition of stishovite due to one-dimensional hydrogen defects
Junwei Li, Sensen Wu, Haiyang Xian, Catalin Popescu, Davide Comboni, Michael I. Hanfland, Hongliang Dong, Binbin Yue, Yanhao Lin, and Qingyang Hu
Phys. Rev. B 113, 094111 (2026) - Published 20 March, 2026
Friction induced melting
Yihan Wang, Bingxue Cheng, and Tianmin Shao
Phys. Rev. B 113, 094112 (2026) - Published 23 March, 2026
Bayesian and geometric analyses of power spectral densities of spin qubits in Si/SiGe quantum dot devices
Yujun Choi, Hruday Mallubhotla, Mark Friesen, Susan N. Coppersmith, and Robert Joynt
Phys. Rev. B 113, 094113 (2026) - Published 26 March, 2026
stabilization and solid-solution preliminary observations in the Fe-Mg system at high pressure and high temperature
M. Desseaux, J. Andrieux, O. Dezellus, G. Morard, P. Parisiades, J.-C. Crivello, and A. Billard
Phys. Rev. B 113, 094114 (2026) - Published 30 March, 2026
Edge-spin tilt and bound states in curved multiorbital graphene nanoribbons: Dominant role of bands
Thorben Schmirander and Marta Prada
Phys. Rev. B 113, 094115 (2026) - Published 31 March, 2026










