Origin of the charge density wave state in BaFe<sub>2</sub>Al<sub>9</sub>

doi:10.1103/PhysRevB.110.195118

IMR OpenIR

	Origin of the charge density wave state in BaFe₂Al₉
	Li, Yuping 1,2; Liu, Mingfeng 2; Li, Jiangxu 2; Wang, Jiantao 2,3; Lai, Junwen 2,3; He, Dongchang 2,3; Qiu, Ruizhi 4; Sun, Yan 2; Chen, Xing-Qiu 2; Liu, Peitao 2
通讯作者	Liu, Mingfeng(jxli15s@imr.ac.cn)
	2024-11-06
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
卷号	110 期号:19 页码:8
摘要	Recently, a first-order phase transition associated with charge density wave (CDW) has been observed at low temperatures in intermetallic compound BaFe2Al9. However, this transition is absent in its isostructural sister compound BaCo2Al9. Consequently, an intriguing question arises as to the underlying factors that differentiate BaFe2Al9 from BaCo2Al9 and drive the CDW transition in BaFe2Al9. Here, we set out to address this question by conducting a comparative ab initio study of the electronic structures, lattice dynamics, and electron-phonon interactions of their high-temperature phases. We find that both compounds are dynamically stable with similar phonon dispersions. The electronic structure calculations reveal that both compounds are nonmagnetic metals; however, they exhibit distinct band structures around the Fermi level. In particular, BaFe2Al9 exhibits a higher density of states at the Fermi level with dominant partially filled Fe-3d states and a more intricate Fermi surface. This leads to an electronic instability of BaFe2Al9 toward the CDW transition, which is manifested by the diverged electronic susceptibility at the CDW wave vector qCDW = (0.5, 0, 0.3), observable in both the real and imaginary parts. Conversely, BaCo2Al9 does not display such behavior, aligning well with experimental observations. Although the electron-phonon interactions in BaFe2Al9 surpass those in BaCo2Al9 by two orders of magnitude, the strength is relatively weak at the CDW wave vector, suggesting that the CDW in BaFe2Al9 is primarily driven by electronic factors.
资助者	National Key R&D Program of China ; National Natural Science Founda-tion of China ; Liaoning Province Science and Tech-nology Planning Project ; Special Projects of the Central Government in Guidance of Local Science and Technology Development
DOI	10.1103/PhysRevB.110.195118
收录类别	SCI
语种	英语
资助项目	National Key R&D Program of China[2021YFB3501503] ; National Natural Science Founda-tion of China[52422112] ; National Natural Science Founda-tion of China[52188101] ; National Natural Science Founda-tion of China[52201030] ; Liaoning Province Science and Tech-nology Planning Project[2023021207-JH26/103] ; Liaoning Province Science and Tech-nology Planning Project[RC230958] ; Special Projects of the Central Government in Guidance of Local Science and Technology Development[2024010859-JH6/1006] ; Special Projects of the Central Government in Guidance of Local Science and Technology Development[DFZX202319]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:001356592400005
出版者	AMER PHYSICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/191585
专题	中国科学院金属研究所
通讯作者	Liu, Mingfeng
作者单位	1.Northeastern Univ, Sch Mat Sci & Engn, Key Lab Anisotropy & Texture Mat, Minist Educ, Shenyang 110819, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 4.China Acad Engn Phys, Inst Mat, Mianyang 621907, Peoples R China
推荐引用方式 GB/T 7714	Li, Yuping,Liu, Mingfeng,Li, Jiangxu,et al. Origin of the charge density wave state in BaFe₂Al₉[J]. PHYSICAL REVIEW B,2024,110(19):8.
APA	Li, Yuping.,Liu, Mingfeng.,Li, Jiangxu.,Wang, Jiantao.,Lai, Junwen.,...&Liu, Peitao.(2024).Origin of the charge density wave state in BaFe₂Al₉.PHYSICAL REVIEW B,110(19),8.
MLA	Li, Yuping,et al."Origin of the charge density wave state in BaFe₂Al₉".PHYSICAL REVIEW B 110.19(2024):8.