arXiv subjects

Young-Kyun Kwon

Publications and source records attributed to Young-Kyun Kwon.

At least 19 recordsLinked to original sources

arXiv2026

Hybridization-controlled re-entrant electronic phase switching and moire-confined states in twisted bilayer PtTe2

Twisting a van der Waals bilayer changes not only the moiré periodicity but also the local stacking and interlayer hybridization. Here, we show, using fully relaxed first-principles calculations including spin--orbit coupling, band unfolding, and Brillouin-zone-integrated densities of states, that bilayer PtTe$_2$ exhibits a non-monotonic evolution between gapless and gapped electronic regimes. The $7.34^\circ$ structure remains gapless, whereas finite direct gaps appear at the sampled intermediate angles. The gap closes at the sampled $60^\circ$ configuration and reopens at higher angles. The direct gap shows an overall increase with the minimum local interlayer Pt--Pt separation, although the complete distribution of local stacking environments is required to account for deviations from this trend. At $7.34^\circ$, the low-energy states are concentrated predominantly in the AA-like regions of the otherwise gapless moiré cell. Controlled interlayer-separation scans show that increasing the layer spacing removes the near-$E_F$ crossings and opens a gap, consistent with weakened interlayer Te-$p_z$ hybridization. These results identify the redistribution of interlayer hybridization as the microscopic origin of the re-entrant gap evolution in twisted bilayer PtTe$_2$.

cond-mat.mtrl-sci↗

arXiv2026

Band Renormalization in Monolayer MoS2 Induced by Multipole Screening

Dielectric screening plays a crucial role in shaping the electronic structure of two-dimensional (2D) materials. In 2D semiconductors, screened Coulomb interactions arising from the surrounding dielectric environment are known to induce band renormalization, which is typically understood as a rigid shift of the electronic bands. Here, we experimentally demonstrate that dielectric screening can also give rise to non-rigid, momentum-dependent band renormalization. Using temperature-dependent angle-resolved photoemission spectroscopy (ARPES), we observe pronounced changes in the electronic band structure of monolayer MoS2 on a highly oriented pyrolytic graphite (HOPG) substrate. The results indicate that temperature-driven variations in the effective interlayer separation modulate the dielectric screening experienced by monolayer MoS2. At room temperature, the screening behavior is well described by a momentum-independent monopole approximation, whereas at liquid-helium temperatures the screening evolves into a multipole-like regime, leading to momentum-dependent band shifts.

cond-mat.str-el↗

arXiv2026

Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBi$_2$Te$_4$ with Diffusion Monte Carlo

Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction (DFT+$U$), however, predictions vary substantially with the choice of Hubbard $U$, making it difficult to establish a reliable strain-dependent picture of magnetism in this system. Here we use diffusion Monte Carlo (DMC) to benchmark DFT+$U$ for monolayer MBT and to determine an effective $U$ as a function of strain. We find that the predicted magnetic phase diagram depends strongly on $U$, indicating that a single fixed value is not sufficient across the strain range considered. DMC nodal optimization further shows that the optimal $U$ increases with strain magnitude and is well captured by a simple quadratic form. When this DMC-informed strain-dependent $U$ is used in PBE+$U$, the calculated Mn local moments are brought into close agreement with DMC and are improved relative to commonly used fixed-$U$ choices. These results show that, for monolayer MBT, correlation strength itself should be treated as strain dependent, and they provide a practical many-body-guided strategy for improving strain-dependent DFT+$U$ descriptions of magnetic van der Waals materials.

cond-mat.mtrl-sci↗

arXiv2025

Thermal decoupling in high-$T_c$ cuprate superconductors

In unconventional high-$T_c$ cuprate superconductors, the intricate interplay between the non-ergodic bad metal and the strange metal state has remained enigmatic. Herein, we unravel this mystery using ab initio molecular dynamics simulations and the temperature-dependent effective potential method. Our investigation, centered on YBa$_2$Cu$_3$O$_7$ , provides the first simulation report on the $B_{1g}$ phonon anomaly, unveiling thermal decoupling induced by the bond weakening between the Ba atom and CuO$_2$ plane. This decoupling emerges as a pivotal underpinning behind several puzzling phenomena in high-$T_c$ superconductivity. Our results indicate that the effective temperature on the BaO plane deviates from that of the CuO$_2$ plane at low temperatures. Furthermore, we delineate the correlation between thermal decoupling and the Planckian dissipation, rigorously and quantitatively revealing a connection between linear-$T$ resistivity, Uemura relation, and superconducting domes, which are known to be the most important unsolved mysteries of high-$T_c$ superconductivity. The suppressed isotope effect ($\boldsymbolα$ $\approx$ 0.02) in cuprates is also quantitatively explained from thermal decoupling. Our discoveries offer a revolutionary perspective on high-$T_c$ superconductivity, suggesting the potential for a transformative shift in our comprehension. Furthermore, they suggest that the autonomous emergence of low-temperature layers within materials has the potential to revolutionize industrial thermal management challenges.

cond-mat.supr-con↗

arXiv2025

Overcoming Quantum Resistivity Scaling in Nanoscale Interconnects Using Delafossite PdCoO2

Continued scaling into the sub 7 nm regime exacerbates quantum limited resistivity in Cu interconnects. We evaluated layered PdCoO2 and explicitly benchmarked it against Cu to identify mechanisms that maintain conductivity under confinement. Using a momentum resolved relaxation time formalism derived from the conductivity tensor, we link k and energy resolved velocities, life times, and mean free paths (MFPs) to thickness dependent resistivity for films and wires. PdCoO2 exhibits quasi 2D transport with high inplane velocities and strongly anisotropic MFPs (15 nm inplane, 3 nm outofplane near EF), whereas Cu shows an isotropic 22 nm MFP. Under identical boundary conditions including a realistic 2 nm liner/diffusion barrier for Cu, PdCoO2 displays suppressed boundary scattering and a much slower resistivity increase from bulk down to sub 30 nm, preserving near bulk conductivity and remaining viable at 2 nm. Thickness trends reveal dual slope changes in PdCoO2 (35 nm and 7 nm) set by anisotropic MFPs, contrasting with the single characteristic scale of Cu (40 nm). The calculated bulk values and scaling curves track available measurements for both materials. These results establish PdCoO2 as a scalable interconnect that outperforms Cu under quantum confinement and provide a quantitative framework to screen layered conductors for next generation nanoelectronic interconnects.

cond-mat.mtrl-sci↗

arXiv2025

Momentum-Resolved Relaxation-Time Approach for Size-Dependent Conductivity in Anisotropic Metallic Films

Shrinking CMOS interconnect dimensions to the nanometer scale intensifies electron scattering at surfaces, interfaces, and grain boundaries, causing severe conductivity loss and challenging copper-based designs. Here we present a momentum-resolved relaxation time framework that integrates density functional theory with the semiclassical Boltzmann transport equation to predict size-dependent resistivity in metallic thin films. Electron phonon interactions are computed from first principles, and anisotropic surface and grain boundary scattering is captured through a momentum dependent mean free path, allowing relaxation times to vary spatially and directionally without empirical fitting. Applied to isotropic (Cu, Ag, Au) and anisotropic (W, Ti$_2$GeC) metals, the model achieves excellent agreement with experiments and uncovers the critical role of crystallographic anisotropy in transport. We further identify layered MAX phase compounds as promising ultrathin interconnects. This work provides a predictive, physically rigorous, and computationally efficient route to designing high-performance conductors for next generation nanoelectronics.

cond-mat.mtrl-sci↗

arXiv2025

Magnetic and Crystal Symmetry Effects on Spin Hall Conductivity in Altermagnets

Altermagnets, which reconcile zero net magnetization with pronounced spin splitting, offer fresh opportunities for spin-based functionalities in next-generation electronic and spintronic devices. In this paper, we explore the unconventional spin Hall conductivity (USHC) in three prototypical altermagnets -- RuO$_2$, CrSb, and MnTe -- and elucidate how distinct magnetic and crystal symmetries modulate their spin Hall responses. RuO$_2$ exhibits only trivial USHC contributions under a tilted geometry, demonstrating that symmetry projections alone can induce apparent unconventional elements. In contrast, CrSb and MnTe manifest robust, symmetry-driven USHC without structural tilts, enabled by easy-axis orientations that reduce magnetic symmetry. Through extensive first-principles calculations, we demonstrate the complementary roles of the time-reversal-even and time-reversal-odd components in determining the overall SHC. Our findings indicate that controlling the interplay between crystal and magnetic symmetry -- for instance, by epitaxial strain or doping -- can provide an experimental avenue to tune USHC magnitudes and directions in altermagnets. These results pave the way for the engineering of multifunctional spintronic devices, where enhanced coherence and robust spin transport are realized in zero-net-moment materials with easily tailored spin configurations.

cond-mat.mtrl-sci↗

arXiv2025

Interfacial Magnetic Anisotropy of Iron-Adsorbed Ferroelectric Perovskites: First-Principles and Machine Learning Study

The advancement of spin-based devices as a replacement for CMOS technology demands lower spin-switching energy in ferromagnetic (FM) materials. Ferroelectric (FE) materials offer a promising avenue for influencing FM properties, yet the mechanisms driving this interplay remain inadequately understood. In this study, we investigate iron-adsorbed FE ABO$_3$ perovskites using a combination of first-principles calculations and machine learning. Our findings reveal a universal correlation between the magnetic anisotropy energy (MAE) of iron and the induced magnetic dipole moments within the BO$_2$ layer and basal oxygen atoms of ABO$_3$ at the FE/FM interface. By identifying key material descriptors and achieving high predictive accuracy, this research provides a robust framework for selecting and optimizing ABO$_3$ substrates for energy-efficient spintronic devices. These insights contribute to the rational design of novel low-power spin-based technologies.

cond-mat.mtrl-sci↗

arXiv2025

Reversible Modification of Rashba States in Topological Insulators at Room Temperature by Edge Functionalization

Quantum materials with novel spin textures from strong spin-orbit coupling (SOC) are essential components for a wide array of proposed spintronic devices. Topological insulators have necessary strong SOC that imposes a unique spin texture on topological states and Rashba states that arise on the boundary, but there is no established methodology to control the spin texture reversibly. Here, we demonstrate that functionalizing Bi2Se3 films by altering the step-edge termination directly changes the strength of SOC and thereby modifies the Rashba strength of 1D edge states. Scanning tunneling microscopy/spectroscopy shows that these Rashba edge states arise and subsequently vanish through the Se functionalization and reduction process of the step edges. The observations are corroborated by density functional theory calculations, which show that a subtle chemical change of edge termination fundamentally alters the underlying electronic structure. Importantly, we experimentally demonstrated fully reversible and repeatable switching of Rashba edge states across multiple cycles at room temperature. The results imply Se functionalization as a practical method to control SOC and spin texture of quantum states in topological insulators.

cond-mat.mes-hall↗

arXiv2025

Generalized energy band alignment model for van der Waals heterostructures with a charge spillage dipole

The energy band alignment at the interface of van der Waals heterostructures (vdWHs) is a key design parameter for next-generation electronic and optoelectronic devices. Although the Anderson and midgap models have been widely adopted for bulk semiconductor heterostructures, they exhibit severe limitations when applied to vdWHs, particularly for type-III systems. Based on first-principles calculations for approximately $10^3$ vdWHs, we demonstrate these traditional models miss a critical dipole arising from interlayer charge spillage. We introduce a generalized linear response (gLR) model that includes this dipole through a quantum capacitance term while remaining analytically compact. With only two readily computed inputs, the charge neutrality level offset and the sum of the isolated-layer bandgaps, the gLR reproduces DFT band line-ups with $r^2\sim$0.9 across type-I, II, and III stacks. Machine-learning feature analysis confirms that these two descriptors dominate the underlying physics, indicating the model is near-minimal and broadly transferable. The gLR framework therefore provides both mechanistic insight and a fast, accurate surrogate for high-throughput screening of the vast vdW heterostructure design space.

cond-mat.mtrl-sci↗

arXiv2024

Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBi$_2$Te$_4$ with Diffusion Monte Carlo

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi$_2$Te$_4$ (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and quantum computing. Our theoretical understanding of MBT has been challenged by discrepancies between experimental results and \textit{ab initio} calculations, particularly with respect to its electronic and magnetic properties. Our results show that the magnetic phase diagram of MBT varies significantly depending on the Hubbard $U$ parameter in the DFT framework, highlighting the importance of benchmark calculations. To address these challenges, we establish an optimized Hubbard $U$ approach derived from Diffusion Monte Carlo (DMC) calculations, which directly solves the many-body Schrödinger equation based on the stochastic process, and implement it in the DFT framework. Once the optimized $U$ value is determined as a function of strain, we apply it to achieve DMC-level accuracy within our DFT framework. This approach is instrumental in accurately describing the magnetic states of MBT and understanding the underlying mechanisms governing its magnetic properties and their dependence on external factors.

cond-mat.mtrl-sci↗

arXiv2024

Giant piezoelectricity in group IV monochalcogenides with ferroelectric AA layer stacking

The piezoelectricity of group IV monochalcogenides (MXs, with M = Ge, Sn and X = S, Se) has attracted much attention due to their substantially higher piezoelectric coefficients compared to other 2D materials. However, with increasing layer number, their piezoelectricity rapidly disappears due to the antiferroelectric stacking order, severely limiting their practical applications. Using first-principles calculations, we investigated the piezoelectricity of MXs with the ferroelectric AA stacking configuration, which has recently been stabilized in experiments. We found that AA-stacked MXs have a ferroelectric ground state with the smallest lattice constant among other stacking configurations, resulting in a giant piezoelectric coefficient, which is the first demonstration of a strategy where the piezoelectric coefficients can increase with the number of layers. This can be attributed to a strong negative correlation between the lattice constant along the armchair direction and the piezoelectric coefficient, and spontaneous compressive strain stabilized in ferroelectric AA stacking configuration.

cond-mat.mtrl-sci↗

arXiv2023

Establishing Epitaxial Connectedness in Multi-Stacking: The Survival of Thru-Holes in Thru-Hole Epitaxy

Thru-hole epitaxy has recently been reported to be able to grow readily detachable domains crystallographically aligned with the underlying substrate over 2D mask material transferred onto a substrate. [Jang \textit{et al.}, \textit{Adv. Mater. Interfaces}, \textbf{2023} \textit{10}, 4 2201406] While the experimental demonstration of thru-hole epitaxy of GaN over multiple stacks of $h$-BN was evident, the detailed mechanism of how small holes in each stack of $h$-BN survived as thru-holes during multiple stacking of $h$-BN was not intuitively clear. Here, we use Monte Carlo simulations to investigate the conditions under which holes in each stack of 2D mask layers can survive as thru-holes during multiple stacking. If holes are highly anisotropic in shape by connecting smaller holes in a particular direction, thru-holes can be maintained with a high survival rate per stack, establishing more epitaxial connectedness. Our work verifies and supports that thru-hole epitaxy is attributed to the epitaxial connectedness established by thru-holes surviving even through multiple stacks.

cond-mat.mtrl-sci↗

arXiv2022

Charge-to-spin conversion in twisted graphene/WSe$_2$ heterostructures

We investigate the twist angle dependence of spin-orbit coupling (SOC) proximity effects and charge-to-spin conversion (CSC) in graphene/WSe$_2$ heterostructures from first principles. The CSC is shown to strongly depend on the twist angle, with both the spin Hall and standard Rashba-Edelstein efficiencies optimized at or near 30° twisting. Symmetry breaking due to twisting also gives rise to an unconventional Rashba-Edelstein effect, with electrically generated non-equilibrium spin densities possessing spins collinear to the applied electric field. We further discuss how the carrier doping concentration and band broadening control the crossover between the Fermi-sea and -surface spin response, which reconciles the seemingly disparate experimental observations of different CSC phenomena.

cond-mat.mtrl-sci↗

arXiv2021

Thru-Hole Epitaxy: Is Remote Epitaxy Really Remote?

The remote epitaxy was originally proposed to grow a film, which is not in contact but crystallographically aligned with a substrate and easily detachable due to a van der Waals material as a space layer. Here we show that the claimed remote epitaxy is more likely to be nonremote `thru-hole' epitaxy. On a substrate with thick and symmetrically incompatible van der Waals space layer or even with a three-dimensional amorphous oxide film in-between, we demonstratively grew GaN domains through thru-holes via connectedness-initiated epitaxial lateral overgrowth, not only readily detachable but also crystallographically aligned with a substrate. Our proposed nonremote thru-hole epitaxy, which is embarrassingly straightforward and undemanding, can provide wider applicability of the benefits known to be only available by the claimed remote epitaxy.

cond-mat.mtrl-sci↗

arXiv2021

Importance of anisotropic Coulomb interactions in the electronic and magnetic properties of Mn$_3$O$_4$

We report the importance of anisotropic Coulomb interactions in DFT+U calculations of the electronic and magnetic properties of Mn$_3$O$_4$. The effects of anisotropic interactions in Mn$^{2+}$ and Mn$^{3+}$ are separately examined by defining two different sets of Hubbard parameters: $U^{2+}$ and $J^{2+}$ for Mn$^{2+}$ and $U^{3+}$ and $J^{3+}$ for Mn$^{3+}$. The anisotropic interactions in Mn$^{3+}$ have a significant impact on the physical properties of Mn$_3$O$_4$ including local magnetic moments, canted angle, spontaneous magnetic moment, and superexchange coupling, but those in Mn$^{2+}$ do not make any noticeable difference. Weak ferromagnetic interchain superexchange, observed in experiments, is predicted only if a sizable anisotropic interaction is considered in Mn$^{3+}$. By analyzing the eigenoccupations of the on-site Mn density matrix, we found that the spin channel involving Mn$^{3+}$ $d_{x^2-y^2}$ orbitals, which governs the 90$^\circ$ correlation superexchange, is directly controlled by the anisotropic interactions. These findings demostrate that the exchange correction $J$ for the intraorbital Coulomb potential is of critical importance for first-principles description of reduced Mn oxides containing Mn$^{3+}$ or Mn$^{4+}$.

cond-mat.mtrl-sci↗

arXiv2020

Unveiling Giant Hidden Rashba Effects in Two-Dimensional Si$_2$Bi$_2$

Recently, it has been known that the hidden Rashba (R-2) effect in two-dimensional materials gives rise to a novel physical phenomenon called spin-layer locking (SLL). However, not only has its underlying fundamental mechanism been unclear, but also there are only a few materials exhibiting weak SLL. Here, through the first-principles density functional theory and model Hamiltonian calculation, we reveal that the R-2 SLL can be determined by the competition between the sublayer-sublayer interaction and the spin-orbit coupling (SOC), which is related to the Rashba strength. In addition, the orbital angular momentum distribution is another crucial point to realize the strong R-2 SLL. We propose that a novel 2D material Si$_2$Bi$_2$ possesses an ideal condition for the strong R-2 SLL, whose Rashba strength is evaluated to be 2.16 eVÅ, which is the greatest value ever observed in 2D R-2 materials to the best of our knowledge. Furthermore, we reveal that the interlayer interaction in a bilayer structure ensures R-2 states spatially farther apart, implying a potential application in spintronics.

cond-mat.mtrl-sci↗

arXiv2020

Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure

The Anderson and midgap models are often used in the study of semiconductor heterojunctions, but for van der Waals (vdW) vertical heterostructures they have shown only very limited success. Using the group-IV monochalcogenide vertical heterostructures as a prototypical system, we propose a linear response model and compare the effectiveness of these models in predicting density functional theory (DFT) band alignments, band types and bandgaps. We show that the DFT band alignment is best predicted by the linear response model, which falls in between the Anderson and midgap models. Our proposed model can be characterized by an interface dipole $α\times(E_{m2}-E_{m1})$, where the linear response coefficient $α$ = 0 and 1 corresponds to the Anderson and midgap model respectively, and $E_{m}$ is the midgap energy of the monolayer, which can be viewed as an effective electronegativity. For group-IV monochalcogenides, we show that $α$ = 0.34 best captures the DFT band alignment of the vdW heterostructure, and we discuss the viability of the linear response model considering other effects such as strains and band hybridization, and conclude with an application of the model to predict experimental band alignments.

cond-mat.mtrl-sci↗