Related papers: First-principles study of phonon anharmonicity and…
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
We use a symmetry-motivated approach to analysing X-ray pair distribution functions to study the mechanism of negative thermal expansion in two ReO$_3$-like compounds; ScF$_3$ and CaZrF$_6$. Both average and local structure suggest that it…
Using density functional theory combined with quasi-harmonic approximation, we investigate the thermal expansion behaviors of three different types ({\alpha}, {\beta}, and {\gamma}) of graphyne which is a two-dimensional carbon allotrope…
Negative thermal expansion (NTE) is unusual but important property for control of thermal expansion. In the present study, the chemical modification is utilized to engineer controllable thermal expansion in cubic NTE ScF3. A broad window of…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evaluating numerically the second derivatives of the Helmholtz…
We present a novel approach to efficiently implement thermal expansion in the quasi-harmonic approximation (QHA) for both isotropic and more importantly, anisotropic expansion. In this approach, we rapidly determine a crystal's equilibrium…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
We investigate the temperature dependence of the frequency and linewidth of the triply-degenerate T$_{2g}$ zone-centered optical phonon in flux-grown ceria and hydrothermally-synthesized thoria single crystals from room temperature to 1273…
We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"{u}neisen parameters -- are neither sufficient nor…
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the…
We demonstrate the determination of anharmonic acoustic phonon properties via second-order Raman scattering exemplarily on copper iodide single crystals. The origin of multi-phonon features from the second-order Raman spectra was assigned…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…