arXiv subjects

Mi Pang

Publications and source records attributed to Mi Pang.

5 recordsLinked to original sources

arXiv2026

Quantum Structural Renormalization and Anharmonic Stabilization of Superconductivity in P4/mmm YScH8

The recent synthesis of P4/mmm-YScH$_{8}$ at 191.7 GPa with a superconducting critical temperature Tc of 113 K has attracted considerable interest in the study of ternary superhydrides. Here we systematically evaluate the effects of quantum and anharmonic motion of ions in P4/mmm-YScH$_{8}$ using the stochastic self-consistent harmonic approximation (SSCHA). We find that these effects renormalize the crystal structure and lower the dynamical stability threshold pressure from $\sim$140 GPa to $\sim$84 GPa, a reduction of about 40%. Furthermore, neglecting these effects causes a significant overestimation of the $T_{c}$, for instance by $\sim$20 K at 190 GPa. Our prediction of $T_{c}$ at 190 GPa is 113 K ($\mu^{*}$= 0.13), close to the experimental observation. Analysis of the phonon density of states and Eliashberg spectral function further reveals site-dependent contributions to superconductivity. These results establish that a consistent treatment of nuclear quantum motion and anharmonicity is essential for accurately predicting superconductivity in compressed ternary hydrides.

cond-mat.supr-con↗

arXiv2024

Significant Impact of Quantum and Anharmonic Effects on the Structural Stability and Superconductivity of NbH3 at High Pressures

First-principles calculations combined with the stochastic self-consistent harmonic approximation reveal significant effects of the quantum ionic fluctuations and lattice anharmonicity on the dynamical stability of NbH3 under high pressures. Previous theoretical predictions, which ignored ionic fluctuations and relied on the harmonic approximation, suggested that the I43d phase is the most thermodynamically favorable structure between 33 and 400 GPa, with the Fm3m phase considered thermodynamically metastable. However, recent experiments at 187 GPa identified the Fm3m phase, conflicting with the prediction. In contrast, the present study indicates that the Fm3m phase remains dynamically stable down to at least 145 GPa, approximately 145 GPa lower than harmonic estimates, while the I43d phase is dynamically unstable at 187 GPa, consistent with the experimental findings. Furthermore, systematic calculations are performed on the structural, vibrational and superconducting properties of Fm3m NbH3 under pressures ranging from 100 to 300 GPa, revealing dramatic modifications due to the quantum and anharmonic effects. The calculated superconducting critical temperature (Tc) from the McMillan equation for Fm3m NbH3 at 187 GPa is 44 K, with mu set at 0.15, close to the measured value. These findings highlight the crucial role of quantum anharmonic effects in stabilizing the Fm3m phase.

cond-mat.mtrl-sci↗

arXiv2024

H3Se in the Im-3m Phase: A High-Pressure Superconductor with Tc Reaching 200 K at 64 GPa Mediated by Anharmonic Phonons

Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature superconductor. In this work, we investigated systematically the vibrational and superconducting properties of H3Se in Im-3m phase under pressures ranging from 50 to 200 GPa. Our approach combines the stochastic self-consistent harmonic approximation with first-principles calculations to address effects from the quantum and anharmonic vibrations of ions. It turns out that these effects significantly modify the crystal structure, increasing the inner pressure by about 8 GPa compared to situations where they are ignored. The phonon spectra suggest that with these effects included, the crystal can be stabilized at pressures as low as about 61 GPa, much lower than the previously predicted value of over 100 GPa. Our calculations also highlight the critical role of quantum and anharmonic effects on the electron-phonon coupling properties. Neglecting these factors could result in a substantial overestimation of the superconducting critical temperature Tc, by approximately 25 K at 125 GPa, for example. With anharmonic phonons, the Tc derived from the Migdal-Eliashberg equations, reaches 200 K ($\mu^\star$= 0.1, $\lambda$=4.1) as the pressure decreases to 64 GPa, making the crystal a rare high-Tc superconductor at moderate pressures.

cond-mat.supr-con↗

arXiv2024

Hill Function-based Model of Transcriptional Response: Impact of Nonspecific Binding and RNAP Interactions

Hill function is one of the widely used gene transcription regulation models. Its attribute of fitting may result in a lack of an underlying physical picture, yet the fitting parameters can provide information about biochemical reactions, such as the number of transcription factors (TFs) and the binding energy between regulatory elements. However, it remains unclear when and how much biochemical information can Hill function provide in addition to fitting. Here, started from the interactions between TFs and RNA polymerase during transcription regulation and both of their association-dissociation reactions at specific/nonspecific sites on DNA, the regulatory effect of TFs was deduced as fold change. We found that, for weak promoter, fold change can degrade into the regulatory factor (Freg) which is closely correlated with Hill function. By directly comparing and fitting with Hill function, the fitting parameters and corresponding biochemical reaction parameters in Freg were analyzed and discussed, where the single TF and multiple TFs that with cooperativity and basic logic effects were considered. We concluded the strength of promoter and interactions between TFs determine whether Hill function can reflect the corresponding biochemical information. Our findings highlight the role of Hill function in modeling/fitting for transcriptional regulation, which also benefits the preparation of synthetic regulatory elements.

q-bio.MN↗

arXiv2018

Improving quantum parameter estimation by monitoring quantum trajectories

Quantum-enhanced parameter estimation has widespread applications in many fields. An important issue is to protect the estimation precision against the noise-induced decoherence. Here we develop a general theoretical framework for improving the precision for estimating an arbitrary parameter by monitoring the noise-induced quantum trajectorie (MQT) and establish its connections to the purification-based approach to quantum parameter estimation. MQT can be achieved in two ways: (i) Any quantum trajectories can be monitored by directly monitoring the environment, which is experimentally challenging for realistic noises; (ii) Certain quantum trajectories can also be monitored by frequently measuring the quantum probe alone via ancilla-assisted encoding and error detection. This establishes an interesting connection between MQT and the full quantum error correction protocol. Application of MQT to estimate the level splitting and decoherence rate of a spin-1/2 under typical decoherence channels demonstrate that it can avoid the long-time exponential loss of the estimation precision and, in special cases, recover the Heisenberg scaling.

quant-ph↗