A study of structure, energy and electronic properties of TiB_2/c-BN interface by first principles calculations

N. Wang; L. Dong; C.K. Gao; D.J. Li

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A study of structure, energy and electronic properties of TiB_2/c-BN interface by first principles calculations

机译：通过第一性原理计算研究TiB_2 / c-BN界面的结构，能量和电子性质

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摘要

A detailed theoretical investigation of the structural properties and thermodynamic stability of TiB_2(001)/c-BN(111) interface was performed using first-principles calculations based on density functional theory. Twelve specific geometry models of the equilibrium atomic and electronic structures were chosen. The calculated interface energy suggested the most stable interface structure which yielded the lowest interface energy of -1.0 eV/A~2 had the Ti-N bonding across the interface. A particular analysis of the electronic structures including charge density distribution, layer-projected density of states and Mul-liken population indicated that Ti-N interface had the strongest bonding combined polar covalent and ionic bonding.

机译：基于密度泛函理论的第一性原理计算，对TiB_2（001）/ c-BN（111）界面的结构性质和热力学稳定性进行了详细的理论研究。选择了十二个平衡原子和电子结构的特定几何模型。计算得出的界面能表明，最稳定的界面结构产生最低的界面能为-1.0 eV / A〜2，且整个界面具有Ti-N键。对电子结构的特定分析，包括电荷密度分布，状态的层投影密度和Mul-liken种群，表明Ti-N界面具有结合极性共价键和离子键的最强键。

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来源
《Optical Materials》 |2014年第8期|1459-1462|共4页
作者
N. Wang; L. Dong; C.K. Gao; D.J. Li;
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作者单位

College of Physics and Electronic Information Science Tianjin Normal University Tianjin 300387 China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
TiB_2/c-BN interface; Interface model; First-principle; Simulation; Electronic structure; Interface energy;

机译：TiB_2 / c-BN接口;接口模型;第一原理模拟;电子结构;界面能;

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1. First-principles study on the adhesive and electronic property of c-BN(111)/Cu(111) interface [J] . Wang Shen, Li Da, Zeng Qiang, Surface and Interface Analysis: SIA: An International Journal Devoted to the Development and Application of Techniques for the Analysis of Surfaces, Interfaces and Thin Films . 2020,第4期

机译：第一原理研究C-BN（111）/ Cu（111）界面的粘合剂和电子性能
2. Stability and Electronic Properties of a Novel C-BN Heteronanotube from First-Principles Calculations [J] . Zi-Yue Zhang, Zhuhua Zhang, Wanlin Guo The journal of physical chemistry, C. Nanomaterials and interfaces . 2009,第30期

机译：从第一性原理计算的新型C-BN杂纳米管的稳定性和电子性质
3. Structure, energy and electronic properties of Ag/Cu/M (M = Ni, Pd) interfaces: A first principles study [J] . Hu Jieqiong, Xie Ming, Chen Yongtai, Computational Materials Science . 2019,第期

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4. First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties [C] . Masanori Kohyama, Shingo Tanaka International Symposium on Sialons and Non-oxides . 2009

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5. First-principles study of electronic structure and optical properties of semiconductor surfaces unified approach for exact calculation of coupling coefficients of quantum angular momenta. [D] . Wei, Liqiang. 1998

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机译：界面间距，稳定性，带偏移和间距的研究（001）srHfO3 / Gaas界面的电子特性：第一原理计算

A study of structure, energy and electronic properties of TiB_2/c-BN interface by first principles calculations

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