Stability of boron nitride bilayers: Ground-state energies, interlayer distances,and tight-binding description

R. M. Ribeiro; N. M. R. Peres

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Stability of boron nitride bilayers: Ground-state energies, interlayer distances,and tight-binding description

机译：氮化硼双层的稳定性：基态能量，层间距离和紧密结合的描述

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We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground-state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also,the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found is determined. Using a minimal tight-binding model for the band structures of boron nitride bilayers, the hopping parameters and the on-site energies have been extracted by fitting a tight-binding empirical model to the DFT results.

机译：我们已经研究了氮化硼单层和双层带结构。对于双层，使用DFT计算五个不同堆叠的基态能量，以确定最稳定的配置。而且，确定了可以找到氮化硼双层的五种不同类型堆叠的层间距离。使用最小的紧密结合模型的氮化硼双层带结构，通过将紧密结合的经验模型拟合到DFT结果中，提取了跳跃参数和现场能量。

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《Physical review》 |2011年第23期|p.235312.1-235312.6|共6页
作者
R. M. Ribeiro; N. M. R. Peres;
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作者单位

Department of Physics and Center of Physics, University ofMinho, PT-4710-057 Braga, Portugal;

Department of Physics and Center of Physics, University ofMinho, PT-4710-057 Braga, Portugal;

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正文语种 eng
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multilayers; nanocrystalline materials;

机译：多层纳米晶材料;

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7. Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description [O] . Ribeiro R. M., Peres N. M. R. 2011

机译：氮化硼双层的稳定性：基态能量，层间距离和紧密结合的描述

Stability of boron nitride bilayers: Ground-state energies, interlayer distances,and tight-binding description

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