activity
20112026
most citedPost density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap

158 citations · 206 across the 5 of their papers we have counts for

collaborators

6 papers

cond-mat.mtrl-sci2026

2D Ferroelectric Ruddlesden-Popper Perovskites: an Emerging Fully Electronically Controllable Shift Current and Persistent Spin Helix

Yue Zhao, Fu Li, Vikrant Chaudhary +5

Two-dimensional (2D) hybrid organic--inorganic perovskites (HOIPs) are promising candidates for next-generation optoelectronic and spintronic applications. This work systematically…

cond-mat.mtrl-sci2025

Distinguish the Orientation of Sliding Ferroelectricity by Second-Harmonic Generation

Fengfeng Ye, Qiankun Li, Zhuocheng Lu +5

As the emerging ferroelectric (FE) materials, the ultrathin two-dimensional (2D) sliding ferroelectrics without phase-matching bottleneck, usually exhibit the pronounced second har…

cond-mat.mtrl-sci2025

Unraveling Shear Strain Induced Ferroelectric-to-Antiferroelectric Phase Transition and Accessing Intrinsic Antiferroelectricity in Two-dimensional NbOCl2

Jiawei Mao, Yinglu Jia, Gaoyang Gou +2

Compared to the well studied two-dimensional (2D) ferroelectricity, much rare is the appearance of 2D antiferroelectricity, where local dipoles from the nonequivalent sublattices w…

cond-mat.mtrl-sci2025

Unconventional Magnetism, Sliding Ferroelectricity, and Magneto-Optical Kerr Effects in a Multiferroic Bilayer

Chen Xinfeng, Ding Ning, Paolo Barone +6

Antiferromagnetic (AFM) materials offer a promising platform for exploring novel couplings between altermagnetic (AM) spin-splitting and magneto-optical Kerr effect (MOKE), with po…

cond-mat.mtrl-sci201748 cited

Mechanical Switching of Nanoscale Multiferroic Phase Boundaries

Yong-Jun Li, Jian-Jun Wang, Jian-Chao Ye +13

Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomag…

cond-mat.mtrl-sci2011158 cited

Post density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap

Gaoyang Gou, Joseph W. Bennett, Hiroyuki Takenaka +1

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard (LDA+), PBE0, and self-cons…