arXiv subjects

Cheng-Chien Chen

Publications and source records attributed to Cheng-Chien Chen.

At least 19 recordsLinked to original sources

arXiv2026

Synthesizability and Mechanical Properties of High-Entropy Borides: First-Principles and Machine Learning Studies

We perform density functional theory (DFT) calculations to investigate five-metal high-entropy borides (HEBs) in the hexagonal AlB$_2$ structure, considering all 126 possible elemental combinations among the nine group 4-6 transition metals (Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W). The entropy forming ability (EFA) descriptor is employed to evaluate their single-phase synthesizability, and the resulting EFA predictions show good agreement with the experimental data for selected HEBs. Mechanical properties are computed using special quasi-random structures. Several mechanically unstable compounds -- primarily those containing Cr -- are also predicted to be less synthesizable. Machine learning (ML) models are developed to analyze the results. This combined ab initio and ML study provides a systematic roadmap for identifying mechanically superior single-phase HEBs.

cond-mat.mtrl-sci↗

arXiv2025

Unraveling the Robust Superconductivity Phenomenon of High-Entropy Alloy

Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens of gigapascal (GPa) into the megabar regime ($\ge 100 GPa$). Motivated by these observations, we perform first-principles electron-phonon calculations for body-centered cubic Nb and NbTi crystals, as well as for special quasi-random structures of Nb$_{0.5}$Ti$_{0.5}$ and (NbTa)$_{0.7}$(HfZrTi)$_{0.3}$ high-entropy alloy (HEA). The calculations unravel the underlying mechanism of robust superconductivity, stemming from a compensation effect between varying electronic and phonon properties under pressure. The results also reveal how structural and chemical disorders modify the superconducting state. The first-principles $T_c$ values agree quantitatively with the experiments throughout the entire pressure range under study. Our work thereby paves the way for exploring superconducting HEAs under pressure via advanced first-principles simulations.

cond-mat.supr-con↗

arXiv2024

Terbium under High Pressure: First-Principles Dynamical Mean-Field Theory Study

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate terbium (Tb) metal under pressure. We show that Tb exhibits a strong band renormalization due to correlation effects, with the calculated electron density of states in good agreement with the experiments. At higher pressures, the correlated electronic structures persist but with modulation in the Hubbard gap, highlighting the tunability of effective Coulomb interactions and kinetic energies. Our DFT+DMFT calculations further indicate a ferromagnetic ground state of Tb at low pressure and low temperature, as well as a transition from ferromagnetism to paramagnetism at elevated temperatures. These ab initio results also align with the experiments. Our study paves the way for exploring heavy lanthanides via advanced first-principles simulations.

cond-mat.str-el↗

arXiv2024

First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals

We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. An ambient-pressure $T_c$ of $\sim 40$ K and $\sim 20$ K is obtained respectively for B$_2$C$_3$N and B$_4$C$_5$N$_3$ from the Eliashberg gap equations. The relatively high $T_c$ of these compounds is due in part to their high Debye temperatures associated with superhardness. The materials under study are potentially synthesizable, as their formation energies are comparable to those of other recently synthesized superhard B-C-N compounds. Therefore, studying superhard metals could hold the promise of realizing new higher-$T_c$ superconductors at ambient pressure.

cond-mat.supr-con↗

arXiv2024

Machine Learning and First-Principles Predictions of Materials with Low Lattice Thermal Conductivity

We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the alkali-metal and carbon groups including A$_2$CdX (A = Li, Na, and K; X = Pb, Sn, and Ge) are predicted by our ML models to exhibit very low $\kappa_L$ values ($< 1.0 $ W/mK), rendering these materials suitable for potential thermal management and insulation applications. Further DFT calculations of electronic and transport properties indicate that the figure of merit, $ZT$, for thermoelectric performance can exceed 1.0 in compounds such as K$_2$CdPb, K$_2$CdSn, and K$_2$CdGe, which are thereby also promising thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2024

First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with experimental crystal structures enable us to examine the magnetic properties of Tb using a self-consistent DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, $α$-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard $U$ substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary $U$ information for other quantum many-body techniques to study Tb under extreme pressure conditions.

cond-mat.str-el↗

arXiv2023

Absence of Weyl nodes in EuCd$_2$As$_2$ revealed by the carrier density dependence of the anomalous Hall effect

The antiferromagnetic layered compound EuCd$_2$As$_2$ is widely considered as a leading candidate of ideal Weyl semimetal, featuring a single pair of Weyl nodes in its field-induced ferromagnetic (FM) state. Nevertheless, this view has recently been challenged by an optical spectroscopy study, which suggests that it is a magnetic semiconductor. In this study, we have successfully synthesized highly insulating EuCd$_2$As$_2$ crystals with carrier density reaching as low as $2\times 10^{15}$ $\text{cm}^{-3}$. The magneto-transport measurements revealed a progressive decrease of the anomalous Hall conductivity (AHC) by several orders of magnitude as the carrier density decreases. This behavior contradicts with what is expected from the intrinsic AHC generated by the Weyl points, which is independent of carrier density as the Fermi level approaches the charge neutrality point. In contrast, the scaling relationship between AHC and longitudinal conductivity aligns with the characteristics of variable range hopping insulators. Our results suggest that EuCd$_2$As$_2$ is a magnetic semiconductor rather than a topological Weyl semimetal.

cond-mat.mtrl-sci↗

arXiv2023

Machine learning the relationship between Debye temperature and superconducting transition temperature

Recently a relationship between the Debye temperature $Θ_D$ and the superconducting transition temperature $T_c$ of conventional superconductors has been proposed [npj Quantum Materials $\mathbf{3}$, 59 (2018)]. The relationship indicates that $T_c \le A Θ_D$ for phonon-mediated BCS superconductors, with $A$ being a pre-factor of order $\sim 0.1$. In order to verify this bound, we train machine learning (ML) models with 10,330 samples in the Materials Project database to predict $Θ_D$. By applying our ML models to 9,860 known superconductors in the NIMS SuperCon database, we find that the conventional superconductors in the database indeed follow the proposed bound. We also perform first-principles phonon calculations for H$_{3}$S and LaH$_{10}$ at 200 GPa. The calculation results indicate that these high-pressure hydrides essentially saturate the bound of $T_c$ versus $Θ_D$.

cond-mat.supr-con↗

arXiv2023

Superconducting Phases of the Square-Lattice Extended Hubbard Model

We study the square-lattice extended Hubbard model with on-site $U$ and nearest-neighbor $V$ interactions by exact diagonalization. We show that non-equilibrium quench dynamics can help determine the equilibrium phase transition boundaries, which agree with the calculations of fidelity metric, dynamical structure factor, and correlation function. At half filling, the phase diagrams in the strong-coupling regime include spin density wave and $d_{x^2-y^2}$-wave superconductivity at large positive $U$, charge density wave (extended $s^*$-wave superconductivity) at large positive (negative) $V$, and $s$-wave superconductivity at large negative $U$ with vanishing $V$. The energies of different particle sectors also help determine the phase separation region. With carrier doping, charge fluctuation result in strong competition between different orders, making it more difficult to identify the leading instability on finite-size cluster. Nevertheless, the more exotic $p$-wave superconducting pairing is found to be enhanced when the system is heavily overdoped by $37.5\%-50\%$ holes, especially in interaction parameter range relevant to the cuprate superconductors.

cond-mat.supr-con↗

arXiv2022

Evolution of electronic and magnetic properties of Sr$\mathbf{_2}$IrO$\mathbf{_4}$ under strain

Motivated by properties-controlling potential of the strain, we investigate strain dependence of structure, electronic and magnetic properties of Sr$_2$IrO$_4$ using complementary theoretical tools: {\it ab-initio} calculations, analytical approaches (rigid octahedra picture, Slater-Koster integrals), and extended $t-{\mathcal{J}}$ model. We find that strain affects both Ir-Ir distance and Ir-O-Ir angle, and the rigid octahedra picture is not relevant. Second, we find fundamentally different behavior for compressive and tensile strain. One remarkable feature is the formation of two subsets of bond- and orbital- dependent carriers, a compass-like model, under compression. This originates from the strain-induced renormalization of the Ir-O-Ir superexchange and O on-site energy. We also show that under compressive (tensile) strain, Fermi surface becomes highly dispersive (relatively flat). Already at a tensile strain of $1.5\%$, we observe spectral weight redistribution, with the low-energy band acquiring almost purely singlet character. These results can be directly compared with future experiments.

cond-mat.str-el↗

arXiv2022

p x n-Type Transverse Thermoelectrics in a Type-II Weyl Semimetal TaIrTe4

p x n-type materials refer to materials with a p-type Seebeck coefficient in one direction and a n-type coefficient in the orthogonal direction. This type of materials allows for a transverse thermoelectric response, which is highly desirable for energy applications. Here, we report the observation of p x n-type behavior in TaIrTe4, a type-II Weyl semimetal, with an in-plane thermopower anisotropy S$_{xx}$-S$_{yy}$ reaches a maximum value 40$μ$V/K at 200K. Intriguingly. we found that such a p x n-type behavior is absent in the similar compound NbIrTe4. The presence and absence of p x n-type behavior in these two materials are consistent with density functional theory calculations, which further predict that the thermopower anisotropy in both compounds can be enhanced up to 130$μ$V/K by electron doping. Such a strong thermopower anisotropy originates from the presence of both p-type and n-type carriers, each with high mobility in one direction. These results suggest that although type-II Weyl semimetal phase does not guarantee the existence of p x n-type behavior, its unique band structure provides the ingredient to engineer and optimize this phenomenon.

cond-mat.mtrl-sci↗

arXiv2021

Dispersionless orbital excitations in (Li,Fe)OHFeSe superconductors

The superconducting critical temperature $T_{\mathrm{c}}$ of intercalated iron-selenide superconductor (Li,Fe)OHFeSe (FeSe11111) can be increased to 42 K from 8 K of bulk FeSe. It shows remarkably similar electronic properties as the high-$T_{\mathrm{c}}$ monolayer FeSe and provides a bulk counterpart to investigate the origin of enhanced superconductivity. Unraveling the nature of excitations is crucial for understanding the pairing mechanism in high-$T_{\mathrm{c}}$ iron selenides. Here we use resonant inelastic x-ray scattering (RIXS) to investigate the excitations in FeSe11111. Our high-quality data exhibit several Raman-like excitations, which are dispersionless and isotropic in momentum transfer and robust against varying $T_{\mathrm{c}}$. Using atomic multiplet calculations, we assign the low-energy $\sim 0.3$ and 0.7 eV Raman peaks as local $e_g-e_g$ and $e_g-t_{2g}$ orbital excitations. The intensity of these two features decreases with increasing temperature, suggesting a primary contribution of the orbital fluctuations. Our results highlight the importance of orbital degree of freedom for high-$T_{\mathrm{c}}$ iron selenides.

cond-mat.supr-con↗

arXiv2021

Discovering Superhard B-N-O Compounds by Iterative Machine Learning and Evolutionary Structure Predictions

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the thermodynamic stability of varying B$_x$N$_y$O$_z$ compositions, and then gradually focus on compositional regions with high cohesive energy and high hardness. The results converge quickly after a few iterations. Our resulting ML models show that B$_{x+2}$N$_{x}$O$_{3}$ compounds with $x \geq 3$ (like B$_5$N$_3$O$_3$, B$_6$N$_4$O$_3$, etc.) are potentially superhard and thermodynamically favorable. Our meta-GGA density functional theory calculations indicate that these materials are also wide bandgap ($\ge 4.4$ eV) insulators, with the valence band maximum related to the $p$-orbitals of nitrogen atoms near vacant sites. This study demonstrates that an iterative method combining ML and ab initio simulations provides a powerful tool for discovering novel materials.

cond-mat.mtrl-sci↗

arXiv2021

Fluctuating Nature of Light-Enhanced $d$-Wave Superconductivity: A Time-Dependent Variational Non-Gaussian Exact Diagonalization Study

Engineering quantum phases using light is a novel route to designing functional materials, where light-induced superconductivity is a successful example. Although this phenomenon has been realized experimentally, especially for the high-$T_c$ cuprates, the underlying mechanism remains mysterious. Using the recently developed variational non-Gaussian exact diagonalization method, we investigate a particular type of photoenhanced superconductivity by suppressing a competing charge order in a strongly correlated electron-electron and electron-phonon system. We find that the $d$-wave superconductivity pairing correlation can be enhanced by a pulsed laser, consistent with recent experiments based on gap characterizations. However, we also find that the pairing correlation length is heavily suppressed by the pump pulse, indicating that light-enhanced superconductivity may be of fluctuating nature. Our findings also imply a general behavior of nonequilibrium states with competing orders, beyond the description of a mean-field framework.

cond-mat.supr-con↗

arXiv2021

LaN Structural and Topological Transitions Driven by Temperature and Pressure

We study lanthanum mononitride LaN by first-principles calculations. The commonly reported rock-salt structure of $Fm\bar{3}m$ symmetry for rare-earth monopnictides is found dynamically unstable for LaN at zero temperature. Using density functional theory and evolutionary crystal prediction, we discover a new, dynamically stable structure with $P1$ symmetry at 0 K. This $P1$-LaN exhibits spontaneous electric polarization. Our ab initio molecular dynamics simulations of finite-temperature phonon spectra further suggest that LaN will undergo ferroelectric and structural transitions from $P1$ to $Fm\bar{3}m$ symmetry, when temperature is increased. Moreover, $P1$-LaN will transform to a tetragonal structure with $P4/nmm$ symmetry at a critical pressure $P=18$ GPa at 0 K. Electronic structures computed with an advanced hybrid functional show that the high-temperature rock-salt LaN can change from a trivial insulator to a strong topological insulator at $P \sim 14$ GPa. Together, our results indicate that when $P=14 - 18$ GPa, LaN can show simultaneous temperature-induced structural, ferroelectric, and topological transitions. Lanthanum monopnictides thereby provide a rich playground for exploring novel phases and phase transitions driven by temperature and pressure.

cond-mat.mtrl-sci↗

arXiv2020

Machine Learning and Evolutionary Prediction of Superhard B-C-N Compounds

We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric attributes, elemental properties, orbital occupations, and ionic bonding levels. Using the models, we construct triangular graphs for B-C-N compounds to map out their bulk and shear moduli, as well as hardness values. The graphs indicate that a 1:1 B-N ratio can lead to various superhard compositions. We also validate the machine learning results by evolutionary structure prediction and density functional theory. Our study shows that BC$_{10}$N, B$_4$C$_5$N$_3$, and B$_2$C$_3$N exhibit dynamically stable phases with hardness values $>40$GPa, which are potentially new superhard materials that could be synthesized by low-temperature plasma methods.

cond-mat.mtrl-sci↗

arXiv2020

First-Principles Study of Strain Effect on Thermoelectric Properties of LaP and LaAs

Rare-earth monopnictides have attracted much attention due to their unusual electronic and topological properties for potential device applications. Here, we study rock-salt structured lanthanum monopnictides LaX (X = P, As) by density functional theory (DFT) simulations. We show systematically that a meta-GGA functional combined with scissor correction can efficiently and accurately compute electronic structures on a fine DFT $k$-grid, which is necessary for converging thermoelectric calculations. We also show that strain engineering can effectively improve thermoelectric performance. Under the optimal condition of 2% tensile strain and carrier concentration $n=3\times10^{20}~\textrm{cm}^{-3}$, LaP at temperature 1200 K can achieve a figure of merit $ZT$ value $>2$, which is enhanced by 90% compared to the unstrained value. With carrier doping and strain engineering, lanthanum monopnictides thereby could be promising high-temperature thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2019

Lattice frustration in spin-orbit Mott insulator Sr3Ir2O7 at high pressure

The intertwined charge, spin, orbital, and lattice degrees of freedom could endow 5d compounds with exotic properties. Current interest is focused on electromagnetic interactions in these materials, whereas the important role of lattice geometry remains to be fully recognized. For this sake, we investigate pressure-induced phase transitions in the spin-orbit Mott insulator Sr3Ir2O7 with Raman, electrical resistance, and x-ray diffraction measurements. We reveal an interesting magnetic transition coinciding with a structural transition at 14.4 GPa, but without a concurrent insulator-metal transition. The conventional correlation between magnetic and Mott insulating states is thereby absent. The observed softening of the one-magnon mode can be explained by a reduced tetragonal distortion, while the actual magnetic transition is associated with tilting of the IrO6 octahedra. This work highlights the critical role of lattice frustration in determining the high-pressure phases of Sr3Ir2O7. The ability to control electromagnetic properties via manipulating the crystal structure with pressure promises a new way to explore new quantum states in spin-orbit Mott insulators.

cond-mat.str-el↗