117 citations · 272 across the 10 of their papers we have counts for
9 papers · 1 filter
Structural disorder by octahedral tilting in inorganic halide perovskites: New insight with Bayesian optimization
Jingrui Li, Fang Pan, Guo-Xu Zhang +8
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structu…
Structural phase transition of two-dimensional monolayer SnTe from artificial neural network
Jiale Zhang, Danni Wei, Feng Zhang +2
As machine learning becomes increasingly important in engineering and science, it is inevitable that machine learning techniques will be applied to the investigation of materials,…
Generation of low-symmetry perovskite structures for ab initio computation
N. Xie, J. Zhang, N. Zhang +2
Ion displacements are the cause of the ferroelectricity in perovskites. By properly shifting ions, ab initio computations have been extensively used to investigate properties of pe…
Localized polarons and conductive charge carriers: understanding CaCuTiO over a broad temperature range
Laijun Liu, Shaokai Ren, Jia Liu +6
CaCuTiO (CCTO) has a large dielectric permittivity that is independent of the probing frequency near the room temperature, which complicated due to the existence…
Insight into dielectric response of ferroelectric relaxors by statistical modeling
J. Liu, F. Li, Y. Zeng +4
Ferroelectric relaxors are complex materials with distinct properties. The understanding of their dielectric susceptibility, which strongly depends on both temperature and probing…
Electric dipole sheets in BaTiO/BaZrO superlattices
Zhijun Jiang, Bin Xu, Fei Li +2
We investigate two-dimensional electric dipole sheets in the superlattice made of BaTiO and BaZrO using first-principles-based Monte-Carlo simulations and density funct…
Ultrafast switching of the electric polarization and magnetic chirality in BiFeO3 by an electric field
Satadeep Bhattacharjee, Dovran Rahmedov, Dawei Wang +2
Using a first-principles-based effective Hamiltonians within molecular dynamics simulations, we discover that applying an electric field that is opposite to the initial direction o…
Novel magnetic arrangement and structural phase transition induced by spin-lattice coupling in multiferroics
Satadeep Bhattacharjee, Dovran Rahmedov, Dawei Wang +1
Using an effective Hamiltonian of mutiferroic BiFeO (BFO) as a toy model, we explore the effect of the coefficient, C, characterizing the strength of the spin-current interacti…
Terahertz dielectric response and coupled dynamics of ferroelectrics and multiferroics from effective Hamiltonian simulations
Dawei Wang, Jeevaka Weerasinghe, Abdullah Albarakati +1
Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have b…