新型层状铽氮氯化物的合成和电子结构  

Synthesis and Electronic Structure of New Layered Tb Nitride Chlorides

作　　者：付秀秀[1] 陈宁[1] 刘秀霞 李阳[1] 

机构地区：[1]北京科技大学材料科学与工程学院,北京100083 [2]潍柴动力股份有限公司质量部,山东潍坊261000

出　　处：《稀土》2017年第1期20-24,共5页Chinese Rare Earths

基　　金："973"中国国家基础研究项目(2012CB215405)

摘　　要：利用纯金属铽和NH_4Cl粉末,通过高温气固相合成法,成功合成了新型层状铽氮氯化物,并通过粉末X射线衍射进行了结构表征,分析结果表明,反应合成物为两种新的层状结构晶体,分别为α-CeNCl结构的α-TbNCl相(空间群为P4/nmm)和另一种未发现过的四方(TbN)2Cl层状相(空间群为P4mm)。第一性原理计算结果表明,(TbN)_2Cl和α-TbNCl都属于没有能隙的坏金属,费米能级主要由未满的4f电子带占据,因此稀土元素4f电子对体系的电子性质可能有较大的影响。In this paper,by using the method of gas- solid phase reaction at high temperature,new layered rare earth materials have been synthesized for the first time. The phase structure was characterized by powder X- ray diffraction,the analysis results show that the compound contains two new layered structure phases. The phase of α- TbNCl has the same crystalline structure ocuppying the phase of α- Ce NCl,which crystallized in a tetragonal structure with space group P4 / nmm（ No. 129）,another new stable phase（ TbN）2Cl was also synthesized,which belongs to a tetragonal system with P4 mm space group（ No. 99）. The results of the first- principles calculations show that phases of（ TbN）2Cl and α- TbNCl are all belong to bad metals without energy gap,the density of state of non- filled band 4f electrons appears near the Fermi level,consequently,the unique 4f electrons of rare earth in compound are probably critical to their electronic properties.

关 键 词：层状化合物 氮氯化物 稀土 合成 电子结构 

分 类 号：O614.341[理学—无机化学] O611.2[理学—化学]