arXiv subjects

Jie-Xiang Yu

Publications and source records attributed to Jie-Xiang Yu.

24 records · Page 2Linked to original sources

arXiv2018

Origin of $sp$-electron magnetism in Graphitic Carbon Nitride

Based on first principles calculations, this study reveals that magnetism in otherwise non-magnetic materials can originate from the partial occupation of antibonding states. Since the antibonding wavefunctions are spatially antisymmetric, the spin wavefunctions should be symmteric according to the exchange antisymmetric principle of quantum mechanics. We demonstrate that this phenomenon can be observed in a graphitic carbon nitride material, $g$-C$_4$N$_3$, which can be experimentally synthesized and seen as a honeycomb structure with a vacancy. Three dangling bonds of N atoms pointing to the vacancy site interact with each other to form one bonding and two antibonding states. As the two antibonding states are near the Fermi level, and electrons should partially occupy the antibonding states in spin polarization, this leads to 1~$μ_B$ magnetic moment.

cond-mat.mtrl-sci↗

arXiv2018

Giant perpendicular magnetic anisotropy in Fe/III-V nitride thin films

Large perpendicular magnetic anisotropy (PMA) in transition metal thin films provides a pathway for enabling the intriguing physics of nanomagnetism and developing broad spintronics applications. After decades of searches for promising materials, the energy scale of PMA of transition metal thin films, unfortunately, remains only about 1 meV. This limitation has become a major bottleneck in the development of ultradense storage and memory devices. We discovered unprecedented PMA in Fe thin-film growth on the $(000\bar{1})$ N-terminated surface of III-V nitrides from first-principles calculations. PMA ranges from 24.1 meV/u.c. in Fe/BN to 53.7 meV/u.c. in Fe/InN. Symmetry-protected degeneracy between $x^2-y^2$ and $xy$ orbitals and its lift by the spin-orbit coupling play a dominant role. As a consequence, PMA in Fe/III-V nitride thin films is dominated by first-order perturbation of the spin-orbit coupling, instead of second-order in conventional transition metal/oxide thin films. This game-changing scenario would also open a new field of magnetism on transition metal/nitride interfaces.

cond-mat.mtrl-sci↗

arXiv2018

Thermally Driven Topology in Chiral Magnets

Chiral magnets give rise to the anti-symmetric Dzyaloshinskii-Moriya (DM) interaction, which induces topological nontrivial textures such as magnetic skyrmions. The topology is characterized by integer values of the topological charge. In this work, we performed the Monte-Carlo calculation of a two-dimensional model of the chiral magnet. A surprising upturn of the topological charge is identified at high fields and high temperatures. This upturn is closely related to thermal fluctuations at the atomic scale, and is explained by a simple physical picture based on triangulation of the lattice. This emergent topology is also explained by a field-theoretic analysis using $CP^{1}$ formalism.

cond-mat.str-el↗

arXiv2017

Surface buckling of phosphorene materials: determination, origin and influence on electronic structure

The surface structure of phosphorene crystals materials is determined using surface sensitive dynamical micro-spot low energy electron diffraction (μLEED) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (\textit{i}) crystalline cleaved black phosphorus (BP) at 300 K and (\textit{ii}) exfoliated few-layer phosphorene (FLP) of about 10 nm thicknes, which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. Using first principle calculations, the presence of surface vacancies is attributed not only to the surface buckling in BP and FLP, but also the previously reported intrinsic hole doping of phosphorene materials.

cond-mat.mtrl-sci↗

arXiv2016

An anomalous band inversion protected by symmetry in a topological insulator of the Kane-Mele model

Depositing Au on a graphene derivate, which involves substituting four C atoms with three N atoms in a $3\times 3$ cell graphene, we realized a topological insulator of the Kane-Mele model with a gap of 50~meV surrounding the Dirac point of graphene. In this material, we observed an anomalous band inversion (BI) protected by the symmetry with character $e$ of group C$_{\rm 3V}$. The symmetry constrains two $e$ bands with mirror-symmetry combination (MSC) and mirror-antisymmetry combination (MAC) of Au and N orbitals degenerate at $Γ$, whereas the interaction of $π^*$ of graphene on the $e$-MAC band tends to lift this degenerate, resulting in that the $π^*$ and $e$-MAC band exchange their orbital components near $Γ$, causing thus a discontinued BI.

cond-mat.mes-hall↗

arXiv2015

A phase diagram for band inversion of topological materials as a function of interactions between two involved bands

Based on first principles calculations, we predicate that Bi on a graphene derivate, $g$-C$_{14}$N$_3$, which involves a $3\times 3$ unit cell of graphene with four C atoms substituted by three N atoms, is a topological insulator with a gap of 50~meV. With the help of maximally localized Wannier functions, we find that the band inversion gap can be determined by examining a pair of interaction parameters between the two involved bands. Accordingly, a phase diagram for band inversion of topological materials as a function of the interactions is obtained. The conclusion also holds for Sb, Ir and Rh on $g$-C$_{14}$N$_3$. These materials are topological nontrivial either insulator or semimetal, indicating that $g$-C$_{14}$N$_3$ is a good platform for conceiving topological materials.

cond-mat.mes-hall↗