Insights into superconductivity of LaO from experiments and first-principles calculations

doi:10.1103/PhysRevB.104.054515

	Insights into superconductivity of LaO from experiments and first-principles calculations
	Gan, H.2,3; Zhang, C.4; Du, X. Z.2,3; Jiang, P.1,2,3; Niu, C. P.2,3,5; Zheng, X. H.2,3,5; Yin, Y. W.2,3; Li, X. G.2,3,6
刊名	PHYSICAL REVIEW B
	2021-08-23
卷号	104
ISSN号	2469-9950
DOI	10.1103/PhysRevB.104.054515
通讯作者	Yin, Y. W.(yyw@ustc.edu.cn)
英文摘要	To explore the mechanism of superconductivity in lanthanum monoxide (LaO) film, using first-principles calculations we investigated the electronic properties, phonon vibration, and electron-phonon coupling characteristics in LaO with a tetragonally distorted rocksalt structure in accordance with our experiments. It is demonstrated that LaO shows coexisting metallic and ionic characteristics, and the electronic density of states at the Fermi level is primarily from La-d and O-p orbitals. The low-frequency phonons from La atoms dominate 61% of the electron-phonon coupling constant, and the high-frequency phonons derived from O atoms contribute the rest. The calculated T-c of about 5.37 K is consistent with the experimental result, indicating that the superconductivity in LaO can be clearly illustrated by the phonon-mediated mechanism and McMillan's formula. The calculated results reveal that comparing LaO with other lanthanum monochalcogenides, the electronic properties vary more significantly than the phonon properties and lead to a stronger electron-phonon coupling in LaO, which is responsible for its higher T-c. The theoretical and experimental investigations provide deep insights into the mechanism of superconductivity in the LaO system.
资助项目	National Key Research and Development Program of China[2019YFA0307900] ; National Natural Science Foundation of China[51790491] ; National Natural Science Foundation of China[21521001] ; National Natural Science Foundation of China[51972296] ; fundamental research funds for the central universities[WK2030000035]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; TRANSITION-TEMPERATURE ; PHASE-TRANSITION ; 1ST PRINCIPLES ; RELAXATION ; MECHANISM ; STATE ; SE
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000688521400006
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; fundamental research funds for the central universities
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/124386]
专题	中国科学院合肥物质科学研究院
通讯作者	Yin, Y. W.
作者单位	1.Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou 221116, Jiangsu, Peoples R China 2.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Phys, Hefei 230026, Peoples R China 3.Univ Sci & Technol China, CAS Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Peoples R China 4.Westlake Univ, Instrumentat & Serv Ctr Phys Sci, Hangzhou 310024, Peoples R China 5.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 6.Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Gan, H.,Zhang, C.,Du, X. Z.,et al. Insights into superconductivity of LaO from experiments and first-principles calculations[J]. PHYSICAL REVIEW B,2021,104.
APA	Gan, H..,Zhang, C..,Du, X. Z..,Jiang, P..,Niu, C. P..,...&Li, X. G..(2021).Insights into superconductivity of LaO from experiments and first-principles calculations.PHYSICAL REVIEW B,104.
MLA	Gan, H.,et al."Insights into superconductivity of LaO from experiments and first-principles calculations".PHYSICAL REVIEW B 104(2021).