相关论文: Study of anharmonicity in Zirconium Hydrides using…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…
The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all electron methodology plus a Hubbard potential correction. The…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
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.…
Although ammonia is an abundant molecule commonly observed towards the dense interstellar medium, it has not yet been established whether its main formation route is from gas-phase ion-molecule reactions or grain-surface hydrogen additions…
Hyperuniform many-body systems in $d$-dimensional Euclidean space are characterized by completely suppressed (normalized) infinite-wavelength density fluctuations, and appear to be endowed with novel exotic physical properties. In this…
The distribution of the azimuthal angle for the charged hadrons has been studied in the hadronic centre-of-mass system for neutral current deep inelastic positron-proton scattering at HERA. Measurements of the dependence of the moments of…
Slow dynamics of energy transfer between different phonon modes under the resonance conditions is considered. It may result in new effects in the inelastic and quasielastic neutron scattering spectra.
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
We performed inelastic neutron scattering (INS) experiments to measure spin dynamics on a polycrystalline sample of a spin tube candidate CsCrF$_{4}$. The compound exhibits a successive phase transition from a paramagnetic phase through an…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
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…
The incoherent approximation (IA) is often used for calculating the one-phonon inelastic neutron scattering cross section for arbitrary solids. It is valid for thermal neutrons but for slow neutrons it requires a correction, which is…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
The azimuthal angle ($\phi_h$) distribution of hadrons produced in deep inelastic scattering serves as a powerful tool for probing the nucleon structure in terms of transverse momentum dependent parton distribution functions and…
The molecular-crystal model, that describes a one-dimensional electron gas interacting with quartic anharmonic lattice vibrations, offers great potentials in the mapping of a relatively wide range of low-dimensional fermion systems coupled…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…