机译:从密度泛函计算看钾嵌入六方氮化硼的稳定性和电子结构
Graduate School of Pure and Applied Sciences and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan CREST, Japan Science and Technology Agency, 5 Sanbancho, Chiyoda-ku, Tokyo 102-0075, Japan;
Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan CREST, Japan Science and Technology Agency, 5 Sanbancho, Chiyoda-ku, Tokyo 102-0075, Japan;
surface states, band structure, electron density of states; electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; fullerenes and related materials; intercalation compounds;
机译:基于石墨烯,六边形氮化硼和钼烯酮的van der WaaS异结构的几何结构和电子性质的第一原理计算
机译:基于石墨烯,六边形氮化硼和钼烯酮的van der WaaS异结构的几何结构和电子性质的第一原理计算
机译:理解和校准密度 - 函数理论计算描述六边形氮化物中缺陷位点的能量和光谱
机译:具有广泛可调的电子和磁性的碳掺杂之字形氮化硼纳米带:密度泛函计算的见解
机译:铝硅酸盐多晶型物电子结构的密度函数计算(Al2SiO5)和莫来石
机译:多空位六方氮化硼单层的几何和电子结构
机译:从密度泛函计算看钾嵌入六方氮化硼的稳定性和电子结构