Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation
Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation
复制标题
DOI：
10.1016/j.ceramint.2018.03.203
复制
发表时间：
2018-07
影响因子：
5.2
通讯作者：
Dan Liu;Y. Duan;Weizong Bao
中科院分区：
文献类型：
--
作者：
Dan Liu;Y. Duan;Weizong Bao
采用基于密度泛函理论的第一性原理计算方法，系统研究了六种具有hP3、hP6、hP12、oP6、hR9和hR18结构的WB2二硼化物的结构、电子和光学性质。优化后的原子坐标和晶格参数与相应的实验和理论结果吻合良好。所有WB2都是能量稳定的，hP6-WB2具有最好的相位稳定性，hP3-WB2表现出最差的相位稳定性。态密度和电荷密度差结果表明WB2具有较强的W-B和B-B共价键。硬度是从 Mulliken 总体中获得的。吸收系数α(ω)和反射率R(ω)的预测值表明，在使用Nd-YAG激光器在基底表面合成WB2涂层时，推荐使用较长波长的激光器。最后，通过多晶和定向静态介电常数ε1(0)和静态折射率n(0)讨论了WB2光学性质的各向异性。
The structural, electronic and optical properties of six WB2diborides withhP3,hP6,hP12,oP6,hR9 andhR18 structures were systematically investigated using the first-principles calculation based on density functional theory. The optimized atomic coordinates and lattice parameters agree well with the corresponding experimental and theoretical results. All WB2are energetically stable, andhP6-WB2has the best phase stability andhP3-WB2shows the worst phase stability. The results of density of states and the charge density differences indicate that WB2have the strong W–B and B–B covalent bonds. The hardness was obtained from the Mulliken population. The predicted values of absorption coefficientα(ω) and reflectivityR(ω) reveal that the laser with a longer wavelength is recommended during the synthesis of WB2coatings on the substrate surface using the Nd-YAG laser. Finally, the anisotropy in optical properties for WB2was discussed via the polycrystalline and directional static dielectric constantsε1(0) and static refractive indexesn(0).