Singh David Joseph
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA.
PLoS One. 2015 Apr 24;10(4):e0123667. doi: 10.1371/journal.pone.0123667. eCollection 2015.
We report the electronic structure and related properties of the superconductor Ta2PdSe5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p states. These are a corrugated hole cylinder and a heavier complex shaped electron sheet. The sheets contain 0.048 holes and a compensating number of electrons per formula unit, making the material a semimetallic superconductor. The results support the presence of two band superconductivity, although a discrepancy in the specific heat is noted. This discrepancy is discussed as a possible consequence of Pd deficiency in samples.
我们报告了通过密度泛函计算确定的超导体Ta2PdSe5的电子结构及相关性质。费米面有两个不相连的片层，均源自主要为硫族化物p态的能带。它们是一个波纹状的空穴圆柱体和一个形状更复杂的重电子片层。这些片层每化学式单元包含0.048个空穴和等量的补偿电子，使该材料成为半金属超导体。结果支持了双带超导的存在，不过注意到比热存在差异。这种差异被讨论为样品中Pd缺乏的可能结果。
