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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。
The novel layered terbium nitrogen chlorides were successfully synthesized by high-temperature gas-solid phase synthesis using pure terbium and NH_4Cl powders and characterized by powder X-ray diffraction. The results show that the reaction compositions are two new Layered crystals, α-TbNCl phase α-CeNCl (space group P4 / nmm) and another undiscovered tetragonal TbN 2Cl phase space group (space group P4mm), respectively. The results of the first-principles calculations show that both (TbN) 2Cl and α-TbNCl belong to the bad metal with no gap, and the Fermi level is dominated by the underfilled 4f electron. Therefore, the electronic properties of the rare earth element 4f Have a greater impact.