Duck Young Kim

In spintronics, two-dimensional van der Waals crystals constitute a most promising material class for long-distance spin transport or effective spin manipulation at room temperature. To realize all-vdW-material-based spintronic devices, however, vdW materials with itinerant ferromagnetism at room temperature are needed for spin current generation and thereby serve as an effective spin source. We report theoretical design and experimental realization of a iron-based vdW material, Fe₄Ge

Metallization in pure hydrogen has been proposed to give rise to high-temperature superconductivity at pressures which still lie beyond the reach of contemporary experimental techniques. Hydrogen-dense materials offer an opportunity to study related phenomena at experimentally achievable pressures. Here we report the prediction of high-temperature superconductivity in yttrium hydride (YH3), with a T(c) of 40 K at 17.7 GPa, the lowest reported pressure for hydrogen-dense materials to date. Specif

The long-standing prediction that hydrogen can assume a metallic state under high pressure, combined with arguments put forward more recently that this state might even be superconducting up to high temperatures, continues to spur tremendous research activities toward the experimental realization of metallic hydrogen. These efforts have however so far been impeded by the enormous challenges associated with the exceedingly large required pressure. Hydrogen-dense materials, of the MH(4) form (wher

Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt) is normally considered to be unreactive and is therefore not expected to form hydrides under pressure. We predict that platinum hydride (PtH) has a lower enthalpy than its constituents solid Pt and molecular hydrogen at pressures above 21.5 GPa. PtH transforms to a hexagonal close-packed or face-centered cubic (fcc) structure between 70 and 80 GPa. Linear r

The lithium-air battery has great potential of achieving specific energy density comparable to that of gasoline. Several lithium oxide phases involved in the charge-discharge process greatly affect the overall performance of lithium-air batteries. One of the key issues is linked to the environmental oxygen-rich conditions during battery cycling. Here, the theoretical prediction and experimental confirmation of new stable oxygen-rich lithium oxides under high pressure conditions are reported. Thr

Structural phase transition of solid oxygen has been investigated by using ab initio calculations based on density functional theory. We found sudden jumps in structural parameters at the transition pressure, which confirm that the epsilon $(ϵ)$ phase undergoes a first-order isostructural phase transformation to the zeta $(\ensuremath{\zeta})$ phase. In particular, this happens without any molecular dissociation. Using the $GW$ approximation to calculate the band-gap closure under high pressure,

We have used the ab initio random structure searching method together with density functional theory calculations to find stable structures of strontium under pressures up to 50 GPa. We predict a sequence of structural phase transitions and the stability of an orthorhombic structure of Cmcm symmetry above 25 GPa. Our energy, lattice dynamics, and molecular dynamics calculations confirm the stability of the Cmcm structure. The electron-phonon coupling calculations show that superconductivity aris

Due to its intriguing geometry, possessing an open-channel structure, Si₂₄ demonstrates potential for storing and/or transporting Li/Na ions in rechargeable batteries. In this work, first-principles calculations were employed to investigate the phase stability and Li/Na storage and transport properties of the Si₂₄ anode to evaluate its electrochemical performance for batteries. The intercalation of Li and Na into the Si₂₄ structure could deliver a capacity of 159

Electride possesses electrons localized at interstitial sites without attracting nuclei. It brings outstanding material properties not only originating from its own loosely bounded characteristics but also serving as a quasiatom, which even chemically interacts with other elemental ions. In elemental metals, electride transitions have been reported in alkali metals where valence electrons can easily gain enough kinetic energy to escape nuclei. However, there are few studies on transition metals.

Noble gases possess extremely low reactivity because their valence shells are closed. However, previous studies have suggested that these gases can form molecules when they combine with other elements with high electron affinity, such as fluorine. Radon is a naturally occurring radioactive noble gas, and the formation of radon-fluorine molecules is of significant interest owing to its potential application in future technologies that address environmental radioactivity. Nevertheless, because all

Crystal structure prediction and in silico physical property observations guide experimental synthesis in high-pressure research. Here, we used magnesium carbides as a representative example of computational high-pressure studies. We predicted various compositions of Mg-C compounds up to 150 GPa and successfully reproduced previous experimental results. Interestingly, our proposed MgC₂ at high pressure >7 GPa consists of extended carbon bonds, one-dimensional graphene layers, and Mg a

Ab initio lattice dynamics based on linear response method are performed for high pressure phase of yttrium to describe electron-phonon coupling and subsequent superconducting behavior. The critical temperature Tc in fcc-Y increases monotonically with pressure up to 9.25 K at 31 GPa, which is quantitatively in excellent agreement with two quasihydrostatic experiments and is qualitatively compatible with recent experiments. The excellent agreement with experiments gives us a better understanding