单晶LaB_6是一种理想的热发射和场发射阴极材料,其不同晶面表现出不同的发射性能.采用基于密度泛函理论的第一性原理计算分析了LaB_6单晶的(100),(110),(111),(210),(211)和(310)典型晶面的差分电子密度、能带结构和态密度,并对光学区...单晶LaB_6是一种理想的热发射和场发射阴极材料,其不同晶面表现出不同的发射性能.采用基于密度泛函理论的第一性原理计算分析了LaB_6单晶的(100),(110),(111),(210),(211)和(310)典型晶面的差分电子密度、能带结构和态密度,并对光学区熔法制备的高质量单晶LaB_6的上述典型晶面的热发射性能进行了测试.理论计算结果表明LaB_6各晶面结构的不同和电子结构的差异导致LaB_6发射性能具有各向异性,晶面内La原子的密度越大、费米能级进入导带越深、费米能级附近态密度越大及其在导带区域的分布宽度越宽、导带在费米能级附近分布越多,晶面的逸出功越低,发射性能越好.热发射测试结果表明,当阴极测试温度为1773 K,测试电压为1 k V时,(100),(110),(111),(210),(211)和(310)晶面的最大发射电流密度分别为42.4,36.4,18.4,32.5,30.5和32.2 A/cm^2,其中(100)晶面具有最佳的发射性能.展开更多
The work functions of the (110) and (10(3) surfaces of LaB6 are determined from ambient pressure to 39.1 GPa. The work function of the (110) surface slowly decreases but that of the (100) surface remains at a...The work functions of the (110) and (10(3) surfaces of LaB6 are determined from ambient pressure to 39.1 GPa. The work function of the (110) surface slowly decreases but that of the (100) surface remains at a relatively constant value. To determine the reason for this difference, the electron density distribution (EDD) is determined from high-pressure single-crystal x-ray diffraction data by the maximum entropy method. The EDD results show that the chemical bond properties in LaB6 play a key role also investigated by single-crystal x-ray diffraction. In observed from ambient pressure to 39.1 GPa. The structural stability of LaB6 under high pressure is this study, no structural or electronic phase transition is展开更多
文摘单晶LaB_6是一种理想的热发射和场发射阴极材料,其不同晶面表现出不同的发射性能.采用基于密度泛函理论的第一性原理计算分析了LaB_6单晶的(100),(110),(111),(210),(211)和(310)典型晶面的差分电子密度、能带结构和态密度,并对光学区熔法制备的高质量单晶LaB_6的上述典型晶面的热发射性能进行了测试.理论计算结果表明LaB_6各晶面结构的不同和电子结构的差异导致LaB_6发射性能具有各向异性,晶面内La原子的密度越大、费米能级进入导带越深、费米能级附近态密度越大及其在导带区域的分布宽度越宽、导带在费米能级附近分布越多,晶面的逸出功越低,发射性能越好.热发射测试结果表明,当阴极测试温度为1773 K,测试电压为1 k V时,(100),(110),(111),(210),(211)和(310)晶面的最大发射电流密度分别为42.4,36.4,18.4,32.5,30.5和32.2 A/cm^2,其中(100)晶面具有最佳的发射性能.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11274030 and 11474281
文摘The work functions of the (110) and (10(3) surfaces of LaB6 are determined from ambient pressure to 39.1 GPa. The work function of the (110) surface slowly decreases but that of the (100) surface remains at a relatively constant value. To determine the reason for this difference, the electron density distribution (EDD) is determined from high-pressure single-crystal x-ray diffraction data by the maximum entropy method. The EDD results show that the chemical bond properties in LaB6 play a key role also investigated by single-crystal x-ray diffraction. In observed from ambient pressure to 39.1 GPa. The structural stability of LaB6 under high pressure is this study, no structural or electronic phase transition is