Magnetic Properties of Graphene Quantum Dots Embedded in h-BN Sheet,The Journal of Physical Chemistry C

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Magnetic Properties of Graphene Quantum Dots Embedded in h-BN Sheet
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-01-07 00:00:00 , DOI: 10.1021/acs.jpcc.5b09882
Mina Maruyama ₁ , Susumu Okada ₁

Affiliation

We investigate the energetics and magnetic properties of two graphene dots with triangular shapes embedded in an h-BN sheet. Our first-principles total-energy calculations show that the graphene dots in h-BN prefer the closest interdot spacing as their ground state arrangement. Furthermore, total energy of the heterosheet monotonically increases with increasing interdot spacing and immediately becomes saturated at 0.21 and 0.12 eV for NC and BC borders, respectively, at the interdot spacing of 7.5 Å. We also find that ferrimagnetic spin polarization occurs on each graphene dot with S = ¹/₂ magnetic moment, which are aligned in singlet and triplet arrangement between two dots under interdot spacings of 5.0 Å or larger. The spin polarization energy becomes saturated at approximately 100 meV per graphene dot at an interdot spacing of 8.0 Å. The spin–spin interaction J prefers an antiparallel spin coupling to a parallel one with an energy of 25 meV at an interdot spacing of 5.0 Å.

中文翻译：

h-BN片中嵌入的石墨烯量子点的磁性

我们研究了嵌入在h-BN薄片中的两个具有三角形形状的石墨烯点的能量学和磁性。我们的第一性原理总能量计算表明，h-BN中的石墨烯点更喜欢点间间距作为其基态排列。此外，异质片的总能量随点间距的增加而单调增加，并在点间距为7.5的NC和BC边界分别立即以0.21和0.12 eV饱和。我们还发现与每个石墨烯点发生时铁磁自旋极化小号= ¹ / ₂磁矩，在点间距为5.0或更大的情况下，两个点之间以单重态和三重态排列。自旋极化能在点间距为8.0的情况下在每个石墨烯点大约100 meV处达到饱和。自旋-自旋相互作用J较之于能量为25 mV，点间距为5.0的平行耦合，更喜欢反平行自旋耦合。

更新日期：2016-01-07

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