First-principles study of a Mn-doped In2Se3monolayer: Coexistence of ferromagnetism and ferroelectricity with robust half-metallicity and enhanced polarization,Physical Review B

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First-principles study of a Mn-doped In2Se3monolayer: Coexistence of ferromagnetism and ferroelectricity with robust half-metallicity and enhanced polarization
Physical Review B ( IF 3.2 ) Pub Date :
Chunmei Zhang, Lei Zhang, Cheng Tang, Stefano Sanvito, Bo Zhou, Zhenyi Jiang, Aijun Du

2D Materials with coexistence of ferromagnetism (FM) and ferroelectricity (FE) are rare. By using first-principles modelling, here we report that doping of magnetic transition metal (TM) atoms in FE monolayer In

_{2}

_{3}

could introduce giant local FM magnetic moments (4

_{B}

per Mn atom). The exchange splitting energy, and the C

_{3 ν}

crystal field together with the hybridization of the Mn-

d

and Se-

p

orbitals result in spin-polarized states near the Fermi surface. More interestingly, the asymmetric charge distribution of the Jahn-Teller ion (Mn

^{3 +} d^{4})

further lift the twofold degeneracy of the Mn-

d

e1* states. This affects the band structure and enhances the FE polarization in monolayer In

_{2}

_{3}

. Our work paves the way for tailoring FM in 2D FE via doping magnetic moments from TM atoms. The half-metallicity combined with the enhanced FE polarization make Mn-doped In

_{2}

_{3}

a novel candidate for potential applications in information technology and spintronic devices. Two-dimensional (2D) ferromagnetic (FM) and ferroelectric (FE) materials may define novel applications in information technology and spintronics. Both the FM magnetization and the FE polarization can encode information, which can be read by a magnetic and an electrical field, respectively. Thus, this materials class has recently attracted intensive research interest. Although a few 2D FM materials have been successfully exfoliated in experiments, namely Cr

_{2}

_{2}

Te$_{6\thinspace }$.[1], CrI$_{3\thinspace }$.[2], Fe

_{3}

GeTe$_{2\thinspace }$.[3], VSe$_{2\thinspace }$.[4] their controlled growth and characterization still remain challenging. In fact, most of them are highly unstable in air .[5], a fact that hinders their use in practical applications. Out-of-plane FE materials appear especially important, since the out-of-plane FE polarization direction is technologically relevant for the integration of thin film technology .[6] Until now, examples of experimentally fabricated out-of-plane FE compounds, down to one-monolayer thickness, are only limited to BiFeO$_{3\thinspace }$[7]and $

- I n

{2} $S e$ {3}

. [6, 8] A t p r e s e n t, s p e c i a l a t t e n t i o n h a s b e e n d e d i c a t e d t o m a t e r i a l s t h a t c o m b i n e F E a n d F M p r o p e r t i e s . . . . . . . [9, 10], a s t h e s e a r e i d e a l c a n d i d a t e s t o r e a l i z e n o v e l e l e c t r i c - w r i t e / m a g n e t i c - r e a d m e m o r y d e v i c e s, w h i c h a r e e x p e c t e d t o h a v e a s p a c e i n t h e f u t u r e c i r c u i t d e s i g n o f n e x t - g e n e r a t i o n n a n o d e v i c e s . [11] . I n o r d e r t o a c h i e v e f e r r o m a g n e t i s m a n d f e r r o e l e c t r i c i t y s i m u l t a n e o u s l y i n 2 D, s o m e t h e o r e t i c a l a p p r o a c h e s h a v e b e e n p r o p o s e d i n c l u d i n g : c h a r g i n g C r B r

{3} $m o n o l a y e r . [9], C r I$ {3}

/ S c

{2} $C O$ {2}$ heterostructures .[12] and (Ti

_{0.8}

_{0.2}

_{2}

/Ca${2} $N b$ {3}

O

{10} $/ T i$ {.8}

C o

{0.2} $O$ {2})$ superlattices .[13]. However, given that only very few 2D FE and FM materials have been synthesized, none of these proposed structures exists in …

中文翻译：

Mn掺杂In2Se3单层的第一性原理研究：铁磁和铁电共存并具有坚固的半金属性和增强的极化

具有铁磁（FM）和铁电（FE）并存的2D材料很少。通过使用第一性原理建模，我们在这里报告在FE单层In中掺杂了磁性过渡金属（TM）原子

_{2}

硒

_{3}

可能会引入巨大的局部FM磁矩（4

_{乙}

Mn原子）。交换分裂能和

_{3 ν}

晶体场与Mn-

d

和硒

p

轨道在费米表面附近产生自旋极化态。更有趣的是，Jahn-Teller离子（Mn

^{3 +} d^{4} ）

进一步提升了Mn-

d

e1 *状态。这会影响能带结构并增强单层In中的FE极化

_{2}

硒

_{3}

。我们的工作通过掺杂TM原子的磁矩为在2D FE中定制FM铺平了道路。半金属性与增强的FE极化相结合，使Mn掺杂In

_{2}

硒

_{3}

一种在信息技术和自旋电子设备中潜在应用的新颖候选人。二维（2D）铁磁（FM）和铁电（FE）材料可能会在信息技术和自旋电子学中定义新的应用。FM磁化强度和FE极化强度都可以对信息进行编码，这些信息可以分别由磁场和电场读取。因此，该材料类别最近引起了广泛的研究兴趣。尽管在实验中已经成功剥离了几种2D FM材料，即Cr

_{2}

通用电器

_{2}

Te $ _ {6 \ thinspace} $。[1]，CrI $ _ {3 \ thinspace} $。[2]，Fe

_{3}

GeTe $ _ {2 \ thinspace} $。[3]，VSe $ _ {2 \ thinspace} $。[4]，其可控的增长和特征描述仍然具有挑战性。实际上，它们中的大多数在空气中都是高度不稳定的。[5]，这阻碍了它们在实际应用中的使用。平面外FE材料显得尤为重要，因为平面外FE极化方向在技术上与薄膜技术的集成相关。[6]到目前为止，实验制造的平面外FE化合物的例子包括：最小到单层厚度，仅限于BiFeO $ _ {3 \ thinspace} $ [7]和$