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Electronic Structure and Magnetic Anisotropy in Lanthanoid Single-Ion Magnets with C3 Symmetry: The Ln(trenovan) Series

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Electronic structure and magnetic anisotropy in lanthanoid single-ion

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Pr(trenovan) Gd(trenovan) Tm(trenovan)

Formula C30H33N4O6Pr1 C30H33N4O6Gd1 C30H33N4O6Tm1

Mr 686.5 702.8 714.5

temperature/K 293 293 293 wavelength /Å 1.54056 1.54056 1.54056

crystal system trigonal trigonal trigonal space group P -3 P -3 P -3 a/Å 14.456(1) 14.240(1) 14.001(1) b/Å 14.456(1) 14.240(1) 14.001(1) c/Å 7.887(1) 8.121(1) 8.347(1) V/Å3 1427.34(1) 1426.25(1) 1417.11(1) Z 6 6 6 Rwp 7.4 5.6 9.7 Rw 5.6 4.3 7.9

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Ln(trensal) family

Magnetic characterization and electronic

struc-ture

𝐹

𝑘

(5)

𝐵

04

𝐵

06

𝐵

34

𝐵

36

𝐵

66

𝑆𝑄𝑋 =

1

𝜎

𝑖

· (1 −

𝜒

𝑡ℎ𝑒𝑜

𝜒

𝑒𝑥𝑝

)

2 𝑛 𝑖=0

𝑛

𝜈∼

𝜈∼

Å

(6)

Å

Å

Å

Å

Å.

𝐶

3

𝑯

CF

= 𝐵

02

𝑪

02

+ 𝐵

04

𝑪

04

𝐵

34

(𝑪

−34

− 𝑪

34

) + 𝐵

06

𝑪

06

𝐵

36

(𝑪

−36

− 𝑪

36

) + 𝑖Im𝐵

36

(𝑪

−36

+ 𝑪

36

)

𝐵

66

(𝑪

−66

+ 𝑪

66

) 𝑖Im𝐵

66

(𝑪

−66

− 𝑪

66

)

𝐵

𝑞𝑘

   

𝐵

𝑞𝑘

𝐵

𝑞𝑘

𝑪

𝑞𝑘

Modeling the static magnetic properties.

:

 a

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𝑔//𝑒𝑓𝑓



𝑔//

(8)

 

1/2 2 0 1/2 2,4,6 1 2

1

2

2

1

4

k k k v q k q

N

B

B

k

 



𝑔//> 𝑔┴ 𝑔┴> 𝑔//

(9)

𝑔┴≠ 0

𝑔┴,

(𝑔//− 𝑔┴) (𝑔⁄ //+ 𝑔┴)

𝐻 = 𝑔

//

𝐵𝑺

𝑧

+ Δ𝑺

𝑥

+ Δ𝑺

𝑦

(10)

Δ

𝑺

𝑥

𝑺

𝑦

𝑯

SH

= 𝑏

20

𝑶

20

+ 𝑏

40

𝑶

40

+ 𝜇

B

𝑺 ⋅ 𝒈 ⋅ 𝑩

𝑏

20

𝑏

40

𝑏

43

𝑏

63

𝑏

66

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Corresponding Authors: Present Addresses Author Contributions Funding Sources Notes ACKNOWLEDGEMENT ABBREVIATIONS

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