相关论文: AFLOW-QHA3P: Robust and automated method to comput…

One of the most accurate approaches for calculating lattice thermal conductivity, $\kappa_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of…

We calculate the three-loop thermodynamic potential of QCD at finite temperature and chemical potential(s) using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The resulting analytic…

We report first-principles frozen-phonon calculations for the determination of the force-free geometry and the dynamical matrix of the five Raman-active A1g modes in YBa2Cu3O7. To establish the shape of the phonon potentials atomic forces…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, 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…

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…

We introduce a unified approach to states of matter (solid, liquid and gas) and describe the thermodynamics of the pressure-temperature phase diagram in terms of phonon excitations. We derive the effective Hamiltonian with low-energy cutoff…

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…

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…

Recent theory has predicted large temperature differences between the in-plane (LA and TA) and out-of-plane (ZA) acoustic phonon baths in locally-heated suspended graphene. To verify these predictions, and their implications for…

HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for…

The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…

Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it is one of the main obstacles for the development of effective…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…

Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…

Feedback-based adaptive quantum optimization (FALQON) is a promising approach for solving combinatorial problems on noisy intermediate-scale quantum (NISQ) devices, requiring only single circuit evaluations per layer. However, standard…

Applying the path integral formalism we study the equilibrium thermodynamics of the phonon field both in the Holstein and in the Su-Schrieffer-Heeger models. The anharmonic cumulant series, dependent on the peculiar source currents of the…

As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…