相关论文: DynaPhoPy: A code for extracting phonon quasiparti…

We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…

Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…

Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…

The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…

The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…

Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…

Spectral line profiles are powerful diagnostic tools for both laboratory and astrophysical plasmas, as their shape is sensitive to the plasma environment. The low-frequency component of the electric microfield is an important input for…

Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…

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…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…

Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…