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36 papers
The structural stability and polarization analysis of rhombohedral phase HfO2
Wenbin Ouyang, Fanghao Jia, Wei Ren
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in ex…
Giant shifts of crystal-field excitations with temperature as consequence of internal magnetic exchange fields
Joel O'Brien, Guochu Deng, Dehong Yu +7
Crystal-field excitations, for example in transition-metal oxides where a rare-earth element is used as a spacer between the transition-metal-oxide tetrahedra and octahedra, are as…
A comprehensive first-principle study of borophene-based nano gas sensor with gold electrodes
Yueyue Tian, Houping Yang, Junjun Li +4
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculat…
Mechanisms of Molecular Ferroelectrics Made Simple
Xiaoqing Zhu, Wenbin Fan, Wei Ren +1
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldabl…
Predicting the Structural, Electronic and Magnetic Properties of Few Atomic-layer Polar Perovskite
Shaowen Xu, Fanhao Jia, Shunbo Hu +7
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) ox…
Tunable Magnetism and Insulator-Metal Transition in Bilayer Perovskites
Shaowen Xu, Fanhao Jia, Guodong Zhao +3
Two-dimensional (2D) transition-metal oxide perovskites greatly expand the field of available 2D multifunctional material systems. Here, based on density functional theory calculat…