Won Seok Yun

Engineering of magnetostriction in Fe3Pt1−xIrx by controlling the Ir concentration

A tremendous change in both the sign and magnitude of magnetostriction (λ001) in Fe3Pt1−xIrx (x=0–1.0) was discovered through a first-principles study using the highly precise full-potential linearized augmented plane wave method. The obtained λ001 values span a wide range from −1050 (x=0) to +2670 ppm (x=0.25), a significantly large enhancement over the λ001 values attained for Galfenol, a widely investigated material. Further analysis confirmed that this large effect originates mainly from the nonmagnetic Ir and Pt with induced moments, of which the 5d orbital has larger spin–orbit coupling than the 3d orbital of Fe.

Theory of perpendicular magnetocrystalline anisotropy in Fe/MgO (001)

Abstract The origin of large perpendicular magnetocrystalline anisotropy (PMCA) in Fe/MgO (001) is revealed by comparing Fe layers with and without the MgO. Although Fe-O p-d hybridization is weakly present, it cannot be the main origin of the large PMCA as claimed in previous study. Instead, perfect epitaxy of Fe on the MgO is more important to achieve such large PMCA. As an evidence, we show that the surface layer in a clean free-standing Fe (001) dominantly contributes to EMCA, while in the Fe/MgO, those by the surface and the interface Fe layers contribute almost equally. The presence of MgO does not change positive contribution from 〈 xz | l Z | yz 〉 , wherease it reduces negative contribution from 〈 z 2 | l X | yz 〉 and 〈 xy | l X | xz , yz 〉 .

Strong perpendicular magnetocrystalline anisotropy of bulk and the (001) surface of DO22 Mn3Ga: a density functional study

Strong perpendicular magnetocrystalline anisotropy (MCA) and low saturation magnetization are found in DO22Mn(3)Ga using the full-potential linearized augmented plane wave (FLAPW) method. The ferrimagnetism in the bulk is well preserved in the surfaces of Mn(3)Ga for two possible terminations, where the perpendicular MCA in the (001) direction is greatly enhanced over the bulk, consistent with experiments. Furthermore, the robustness of MCA with respect to lattice strain and a good lattice match with popular substrates suggest that Mn(3)Ga can be a good candidate for strain-resistance spintronics applications.

Effect of interlayer interactions on exciton luminescence in atomic-layered MoS2 crystals.

The atomic-layered semiconducting materials of transition metal dichalcogenides are considered effective light sources with both potential applications in thin and flexible optoelectronics and novel functionalities. In spite of the great interest in optoelectronic properties of two-dimensional transition metal dichalcogenides, the excitonic properties still need to be addressed, specifically in terms of the interlayer interactions. Here, we report the distinct behavior of the A and B excitons in the presence of interlayer interactions of layered MoS2 crystals. Micro-photoluminescence spectroscopic studies reveal that on the interlayer interactions in double layer MoS2 crystals, the emission quantum yield of the A exciton is drastically changed, whereas that of the B exciton remains nearly constant for both single and double layer MoS2 crystals. First-principles density functional theory calculations confirm that a significant charge redistribution occurs in the double layer MoS2 due to the interlayer interactions producing a local electric field at the interfacial region. Analogous to the quantum-confined Stark effect, we suggest that the distinct behavior of the A and B excitons can be explained by a simplified band-bending model.

A first-principles study of magnetostrictions of Fe3O4 and CoFe2O4

Effects of charge ordering in the octahedral sites of Fe3O4 and CoFe2O4 on their magnetostrictions are investigated using the density functional theory plus U approach. Precise description of charge ordering was found to be crucial in determining only band-gaps of Fe3O4 and CoFe2O4, but not other physical properties such as lattice constant, magnetic moment, and magnetostriction. And Co configuration in CoFe2O4 is important in determining its magnetostriction; the most stable configuration results in substantially enhanced magnetostriction (−245 ppm), compared to that (−25 ppm) of Fe3O4, in consistent with experiments.

Electron mediated/enhanced ferromagnetism in a hydrogen-annealed Mn:Ge magnetic semiconductor

We report on the carrier type changes of the p-type for as-grown Mn:Ge films to n-type for post-annealed samples in a hydrogen ambient. The hydrogen-annealed samples exhibit the increased Curie temperature, from 165 to 198 K, and the enhanced magnetic moment, from 0.78 to 1.10 μB/Mn. The first principles calculation using the all-electron full-potential linearized augmented plane wave method indicates that the addition of an electron carrier strengthens the ferromagnetic coupling between the Mn atoms, while the hole carrier caused it to weaken.

Magnetism and Magnetocrystalline Anisotropy at fcc Fe (001) Surface

The size and surface effects on the magnetism of a fcc Fe (001) surface was investigated by performing firstprinciples calculations on 3, 5, 7, and 9 monolayers fcc Fe (001) single slabs with two different two-dimensional lattice constants, a = 3.44 A (System Ⅰ) and 3.65 A (System Ⅱ), using the all-electron full-potential linearized augmented plane wave method within a generalized gradient approximation. The surface layers were coupled ferromagnetically to the subsurface layer in both systems. However, the magnetism of the inner layers was quite different from each other. While all the inner layers of System Ⅱ were ferromagnetically coupled in the same way as the surface layer, the inner layers of System I showed a peculiar magnetism, bilayer antiferromagnetism. The calculated spin magnetic moments per Fe atom were approximately 2.7 and 2.9 μ B at the surface for Systems Ⅰ and Ⅱ, respectively, due to the almost occupied Fe d-state being in the majority spin state and band narrowing. The spin orientations of System I were out-of-plane regardless of its thickness, whereas the orientation of System Ⅱ changed from out-of-plane to in-plane with increasing thickness.

New Method to Determine the Schottky Barrier in Few-Layer Black Phosphorus Metal Contacts.

Schottky barrier height and carrier polarity are seminal concepts for a practical device application of the interface between semiconductor and metal electrode. Investigation of those concepts is usually made by a conventional method such as the Schottky-Mott rule, incorporating the metal work function and semiconductor electron affinity, or the Fermi level pinning effect, resulting from the metal-induced gap states. Both manners are, however, basically applied to the bulk semiconductor metal contacts. To explore few-layer black phosphorus metal contacts far from the realm of bulk, we propose a new method to determine the Schottky barrier by scrutinizing the layer-by-layer phosphorus electronic structure from the first-principles calculation combined with the state-of-the-art band unfolding technique. In this study, using the new method, we calculate the Schottky barrier height and determine the contact polarity of Ti, Sc, and Al metal contacts to few-layer (mono-, bi-, tri-, and quadlayer) black phosphorus. This gives a significant physical insight toward the utmost layer-by-layer manipulation of electronic properties of few-layer semiconductor metal contacts.

Topological band-order transition and quantum spin Hall edge engineering in functionalized X-Bi(111) (X = Ga, In, and Tl) bilayer.

Functionalized X-Bi bilayers (X = Ga, In, and Tl) with halogens bonded on their both sides have been recently claimed to be the giant topological insulators due to the strong band inversion strengths. Employing the first-principles electronic structure calculation, we find the topological band order transition from the order p – p – s of the X-Bi bilayers with halogens on their both sides to the new order p – s – p of the bilayers (especially for X = Ga and In) with halogen on one side and hydrogen on the other side, where the asymmetric hydrogen bonding simulates the substrate. We further find that the p – s bulk band gap of the bilayer bearing the new order p – s – p sensitively depends on the electric field, which enables a meaningful engineering of the quantum spin Hall edge state by controlling the external electric field.

Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electric transport, and thermoelectric properties

Searching for novel two-dimensional (2D) semiconducting materials is a challenging issue. We investigate novel 2D semiconductors ZrNCl and HfNCl which would be isolated to single layers from van der Waals layered bulk materials, i.e., ternary transition-metal nitride halides. Their isolations are unquestionably supported through an investigation of their cleavage energies as well as their thermodynamic stability based on the ab initio molecular dynamics and phonon dispersion calculations. Strain engineering is found to be available for both single-layer (1L) ZrNCl and 1L-HfNCl, where a transition from an indirect to direct band gap is attained under a tensile strain. It is also found that 1L-ZrNCl has an excellent electron mobility of about 1.2 × 103 cm2 V−1 s−1, which is significantly higher than that of 1L-MoS2. Lastly, it is indicated that these systems have good thermoelectric properties, i.e., high Seebeck coefficient and high power factor. With these findings, 1L-ZrNCl and 1L-HfNCl would be novel promising 2D materials for a wide range of optoelectronic and thermoelectric applications.