arXiv subjects

Eduardo R. Hernandez

Publications and source records attributed to Eduardo R. Hernandez.

6 recordsLinked to original sources

arXiv2026

Elastic properties of cubic silicon carbide with Si vacancies

We investigate how silicon vacancies modify the elastic response and mechanical stability of cubic 3C-SiC. Our approach employs path-integral molecular dynamics simulations, including the classical-nuclei limit, based on an efficient tight-binding Hamiltonian, whose accuracy is validated against density-functional-theory calculations. This framework enables a quantitative assessment of nuclear quantum effects arising from zero-point motion. Across a broad range of temperatures and hydrostatic pressures, spanning both tensile and compressive regimes, silicon vacancies are found to substantially renormalize the elastic constants $C_{11}$, $C_{12}$, and $C_{44}$, as well as the bulk modulus, relative to the defect-free crystal. Inclusion of nuclear quantum motion produces an additional softening of these elastic properties, particularly at low temperatures, demonstrating that quantum fluctuations make a measurable contribution to the mechanical response of defective SiC. Vacancies also affect the mechanical stability domain of 3C-SiC, lowering the maximum sustainable tensile pressure by approximately 4 GPa for a defect concentration of 0.016 per lattice site. These results reveal an interplay between point defects and quantum lattice fluctuations in determining the elastic behavior of SiC, providing microscopic insight relevant for both extreme-environment structural applications and defect-based quantum technologies.

cond-mat.mtrl-sci↗

arXiv2025

Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties

Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on the structural and electronic properties of $3C$-SiC. Our analysis is based on atomistic molecular dynamics (MD) simulations using an efficient tight-binding Hamiltonian, whose accuracy is validated against density functional theory calculations. Moreover, to account for nuclear quantum effects, we employ path-integral MD simulations. Our results show significant changes in the direct electronic gap as a function of temperature and pressure, with a renormalization of about 80 meV due to zero-point motion. Under hydrostatic tensile pressure, the direct band gap $E_Γ$ vanishes at the material's mechanical stability limit (spinodal point, where the bulk modulus $B \to 0$). For uniaxial pressure, we observe instabilities (Young's modulus $Y \to 0$) at approximately 90 GPa for both tension and compression, where $E_Γ \to 0$. Additionally, we analyze the pressure dependence of the internal energy, lattice parameter, and bond length, along with their finite-temperature fluctuations, which exhibit anomalies near the instability points.

cond-mat.mtrl-sci↗

arXiv2008

Path-integral molecular dynamics simulation of 3C-SiC

Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is described by an efficient tight-binding Hamiltonian, the nuclei dynamics is treated by the path integral formulation of statistical mechanics. To assess the relevance of nuclear quantum effects, the results of quantum simulations are compared to others where either the Si nuclei, the C nuclei or both atomic nuclei are treated as classical particles. We find that the experimental thermal expansion of 3C-SiC is realistically reproduced by our simulations. The calculated bulk modulus of 3C-SiC and its pressure derivative at room temperature show also good agreement with the available experimental data. The effect of the electron-phonon interaction on the direct electronic gap of 3C-SiC has been calculated as a function of temperature and related to results obtained for bulk diamond and Si. Comparison to available experimental data shows satisfactory agreement, although we observe that the employed tight-binding model tends to overestimate the magnitude of the electron-phonon interaction. The effect of treating the atomic nuclei as classical particles on the direct gap of 3C-SiC has been assessed. We find that non-linear quantum effects related to the atomic masses are particularly relevant at temperatures below 250 K.

cond-mat.mtrl-sci↗

arXiv2006

Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation

Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to 800 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. The most stable position for these hydrogenic impurities is found at the C-C bond center. Vibrational frequencies have been obtained from a linear-response approach, based on correlations of atom displacements at finite temperatures. The results show a large anharmonic effect in impurity vibrations at the bond center site, which hardens the vibrational modes with respect to a harmonic approximation. Zero-point motion causes an appreciable shift of the defect level in the electronic gap, as a consequence of electron-phonon interaction. This defect level goes down by 70 meV when replacing hydrogen by muonium.

cond-mat.mtrl-sci↗

arXiv2006

A path-integral molecular dynamics simulation of diamond

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence of quantum zero-point vibrations and finite temperatures on both the electronic and vibrational properties of diamond. The electron-phonon coupling mediated by the zero-point vibration reduces the direct electronic gap of diamond by 10 %. The calculated decrease of the direct gap with temperature shows good agreement with the experimental data available up to 700 K. Anharmonic vibrational frequencies of the crystal have been obtained from a linear-response approach based on the path integral formalism. In particular, the temperature dependence of the zone-center optical phonon has been derived from the simulations. The anharmonicity of the interatomic potential produces a red shift of this phonon frequency.At temperatures above 500 K, this shift is overestimated in comparison to available experimental data. The predicted temperature shift of the elastic constant c_{44} displays reasonable agreement with the available experimental results.

cond-mat.mtrl-sci↗

arXiv2006

On the nature of the melting line of bcc sodium

Recent experiments have obtained the melting line of sodium up to pressures of about 130 GPa, finding that the melting line from the {\em bcc} phase reaches a maximum at a temperature of {\em c.a.} 1000 K and a pressure of 31 GPa, and at higher pressures the fusion temperature decreases continuously up to 118 GPa. Here we report results of a study based on first principles molecular dynamics, clarifying the nature of the maximum and subsequent decreasing behavior found in the melting line of sodium.

cond-mat.mtrl-sci↗