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most citedNew Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

1.8k citations

Showing 2011 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci2011★ 64 cited

Theoretical Study of Corundum as an Ideal Gate Dielectric Material for Graphene Transistors

Bing Huang, Qiang Xu, Su-Huai Wei

Using physical insights and advanced first-principles calculations, we suggest that corundum is an ideal gate dielectric material for graphene transistors. Clean interface exists b…

cond-mat.mtrl-sci2011★ 284 cited

Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method

Xinyu Luo, Jihui Yang, Hanyu Liu +6

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we pred…

cond-mat.mtrl-sci2011★ 79 cited

Ordered Semiconducting Nitrogen-Graphene Alloys

Hongjun Xiang, Bing Huang, Zhenyu Li +3

The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants…

cond-mat.mtrl-sci2011★ 65 cited

Band Structure Engineering of Multinary Chalcogenide Topological Insulators

Shiyou Chen, X. G. Gong, Chun-Gang Duan +6

Topological insulators (TIs) have been found in strained binary HgTe and ternary I-III-VI2 chalcopyrite compounds such as CuTlSe2 which have inverted band structures. However, the…

cond-mat.mtrl-sci2011★ 79 cited

Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

Aron Walsh, Juarez L. F. Da Silva, Su-Huai Wei

Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We revie…

cond-mat.mtrl-sci2011★ 109 cited

False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids

Julien Vidal, Xiuwen Zhang, Liping Yu +2

Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the m…