ELECTRONIC-STRUCTURE AND MAGNETIC AND OPTICAL-PROPERTIES OF NIAS-TYPE TRANSITION-METAL CHALCOGENIDES MX (M=FE, CO - X=S, SE)

被引：14

作者：

IKEDA, H ^{[1
]}

SHIRAI, M ^{[1
]}

SUZUKI, N ^{[1
]}

MOTIZUKI, K ^{[1
]}

机构：

[1] SHINSHU UNIV,FAC SCI,DEPT PHYS,MATSUMOTO,NAGANO 390,JAPAN

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS | 1993年 / 32卷

关键词：

ELECTRONIC BAND STRUCTURE; LAPW METHOD; NIAS-TYPE STRUCTURE; FES; COS; FESE; COSE; OPTICAL CONDUCTIVITY;

D O I：

10.7567/JJAPS.32S3.301

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Electronic band structure calculations are performed for MX (M = Fe, Co; X = S, Se) with the ideal NiAs-type structure by using a linearized augmented-plane-wave (LAPW) method. The denstity of states (DOS) at the Fermi level in the non-magnetic state is significantly reduced with decreasing the lattice constant c. This result is consistent with the fact that FeS (or Fe7Se8) having a larger c value shows a magnetic ordering, while CoS (or Co7Se8) dose not. In the optical conductivity calculated by neglecting the transition matrix elements, a prominent peak is found at 0.5 eV for FeSe, while a broad hump exists around 1.5 eV for CoSe. The results show good correspondence to experimental data obtained for Fe7Se8 and Co7Se8.

引用

页码：301 / 303

页数：3

共 16 条

[1]

ADACHI K, 1988, LANDOLTBORNSTEIN A, V27, P70

[2]

A NEUTRON DIFFRACTION STUDY OF FE7SE8 [J].