Myung-Hwan Whangbo

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It is highly desirable to produce narrow-width graphene nanoribbons (GNRs) with smooth edges in large scale. In an attempt to solve this difficult problem, we examined the hydrogenation of GNRs on the basis of first principles density functional calculations. Our study shows that narrow GNRs can be readily obtained from wide GNRs by partial hydrogenation.(More)
Surface exchange and oxygen vacancy diffusion dynamics were studied in double-perovskites LnBaCo2O5.5+δ (LnBCO) single-crystalline thin films (Ln = Er, Pr; -0.5 < δ < 0.5) by carefully monitoring the resistance changes under a switching flow of oxidizing gas (O2) and reducing gas (H2) in the temperature range of 250 ~ 800 °C. A giant resistance change ΔR by(More)
Quantum spin Hall (QSH) insulators exhibit a bulk insulting gap and metallic edge states characterized by nontrivial topology. We investigated the electronic structure of an isolated layer of methyl substituted germanane GeCH3 by density functional calculations (DFT), and its dynamic stability by phonon dispersion calculations. Our results show that an(More)
In accounting for the magnetic properties of discrete and extended compounds with unpaired spins, it is crucial to know the nature of their ground and low-lying excited states. In this review we surveyed quantum mechanical descriptions on how these states are affected by spin-orbit coupling and attempted to provide a conceptual framework with which to think(More)
In the Abstract, " Here we show that the simple empirical EOS, P = α 1 (PV) + α 2 (PV) 2 + α 3 (PV) 3 , in which the pressure P is indirectly related to the volume V through a cubic polynomial of the energy term PV with three fitting parameters α 1 − α 3 , provides accurate descriptions for the P-vs-V data of condensed matter in a wide region of pressure(More)
The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic potential. These EOSs consist of typically three parameters to determine from experimental P-V-T data by fitting analyses.(More)
For most chemists and physicists, electron spin is merely a means needed to satisfy the Pauli principle in electronic structure description. However, the absolute orientations of spins in coordinate space can be crucial in understanding the magnetic properties of materials with unpaired electrons. At low temperature, the spins of a magnetic solid may(More)
Solution phase post-modification of a trimesic acid (TMA) network on Au(111) with Zn(2+) ions was found to induce transformation of a bar-featured scanning tunneling microscopy image of (5√3 × 5√3) to a chevron-pair image of (10√3 × 10√3). Voltammetric determination of Zn coverage in the modified TMA network supports the fact that the chevron feature(More)
Triphylite-NaFePO4 is a cathode material for Na(+)-ion batteries, whereas its alternative polymorph maricite-NaFePO4 is not. These two different polymorphs exhibit widely different magnetic structures; the ordered magnetic structure of triphylite-NaFePO4 below ∼50 K is described by the propagation vector q1 = (0, 0, 0) with collinear spins, and that of(More)
Controlling amount of intrinsic S vacancies was achieved in ZnS spheres which were synthesized by a hydrothermal method using Zn and S powders in concentrated NaOH solution with NaBH4 added as reducing agent. These S vacancies efficiently extend absorption spectra of ZnS to visible region. Their photocatalytic activities for H2 production under visible(More)