Science China Materials ( IF 6.8 ) Pub Date : 2020-06-03 , DOI: 10.1007/s40843-020-1344-x Lei Duan , Xiancheng Wang , Fangyang Zhan , Jun Zhang , Zhiwei Hu , Jianfa Zhao , Wenmin Li , Lipeng Cao , Zheng Deng , Runze Yu , Hong-Ji. Lin , Chien-Te. Chen , Rui Wang , Changqing Jin
In La-Cr-As system, the first ternary compound La3CrAs5 has been successfully synthesized under high-pressure and high-temperature conditions. La3CrAs5 crystallizes into a hexagonal Hf5Sn3Cu-anti type structure with a space group of P63/mcm (No. 193) and lattice parameters of a=b=8.9845 Å and c=5.8897 Å. The structure contains face-sharing octahedral CrAs6 chains along the c-axis, which are arranged triangularly in the ab-plane and separated by a significantly large distance of 8.9845 Å. The magnetic properties, resistivity and specific heat measurements were performed. La3CrAs5 exhibits a metallic state with Fermi liquid behavior at low temperatures and undergoes a ferromagnetic transition at Curie temperature TC ∼50 K. First-principles theoretical studies were conducted to calculate its band structure and density of states (DOS), which indicated that the non-negligible contribution of La to the DOS near the Fermi level caused La3CrAs5 to be a three-dimensional (3D) metal. The crystal orbital Hamilton population (−COHP) was also calculated to explain the global stability and bonding characteristics in the structure of La3CrAs5.
中文翻译:
新型Cr基砷化物La 3 CrAs 5的高压合成,晶体结构和物理性质
在La-Cr-As体系中,已经成功在高压和高温条件下合成了第一三元化合物La 3 CrAs 5。La 3 CrAs 5结晶为六边形Hf 5 Sn 3 Cu-anti型结构,其空间群为P 6 3 / mcm(No。193 ),晶格参数为a = b = 8.9845Å和c = 5.8897Å。该结构沿c轴包含面共享八面体CrAs 6链,这些链在ab中呈三角形排列平面,并以8.9845Å的较大距离隔开。进行磁性能,电阻率和比热测量。的La 3个CRAS 5只显示出在低温下和在经受居里温度的铁磁过渡费米液体行为的金属状态Ť Ç〜50 K.第一原理的理论研究,以计算状态的其带结构和密度(DOS),其表明La对费米能级附近DOS的不可忽略的贡献导致La 3 CrAs 5成为三维(3D)金属。还计算了晶体轨道的汉密尔顿人口(-COHP)来解释La 3 CrAs 5结构的整体稳定性和键合特性。