Junfeng WANG
,
Rui XIONG
,
Ning SHU
,
Jing SHI
,
Zhengzhong JIN
材料科学技术（英文）
Nearly single-phase and polycrystalline charge-density-wave compound K0:3MoO3 have been prepared by using a simple method. In this work, K2CO3 and MoO3 were used as starting materials and reacted by hot isostatic pressing (HIP) sintering. The product is nearly single phase K0:3MoO3 determined by X-ray powder diffraction (XRD) and energy dispersive spectroscopy (EDS). Measurement of temperature dependence of resistivity reveals that the transport property of polycrystalline K0:3MoO3 obviously differs from that of single crystal due to the grain boundaries and the anisotropic structure in this kind of compound.
关键词:
Blue bronze K0:3MoO3
,
null
,
null
,
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崔冬萌
,
贾锐
,
谢泉
,
赵珂杰
稀有金属材料与工程
采用基于密度泛函理论的第一性原理赝势平面波计算方法,结合广义梯度近似(GGA)对Ru2Si3掺入Mn的电子结构和光学性质进行了研究.计算结果表明:掺入这种杂质使得Ru2Si3的晶胞体积均有所增大.Ru2Si3中掺入Mn时,Mn原子替换RuI位的Ru原子使得体系处于稳定态,导电类型变为p型,静态介电函数ε1(0)非常大,同时折射率n0的值变化较大,达到了17.722.
关键词:
掺杂Ru2Si3
,
电子结构
,
光学性质
,
第一性原理
