922 citations · 4.9k across the 51 of their papers we have counts for
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Ab initio electronic conductivity of Fe-bearing post-perovskite
Yihang Peng, Yupei Zhang, Shuai Zhang +5
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio ca…
Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
Fujie Tang, Kefeng Shi, Xifan Wu
X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of…
Convert widespread paraelectric perovskite to ferroelectrics
Hongwei Wang, Fujie Tang, Massimiliano Stengel +4
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non…
Tuning the Magnetic Ordering Temperature of Hexagonal Ferrites by Structural Distortion Control
Kishan Sinha, Haohan Wang, Xiao Wang +9
To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structur…
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Yubo Zhang, Jianwei Sun, John P. Perdew +1
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spo…
Electronic origin of spin-phonon coupling effect in transition-metal perovskites
Hongwei Wang, Lixin He, Hong Jiang +2
By applying Wannier-based extended Kugel-Khomskii model, we carry out first-principles calculations and electronic structure analysis to understand the spin-phonon coupling effect…