Related papers: Anharmonicity Driven by Vacancy Ordering Unlocks H…
The anharmonicity of phonons in solid is ultimately rooted in the chemical bonding. However, the direct connection between phonon anharmoncity and chemical bonding is difficult to make experimentally or theoretically, due mainly to their…
Many experimental systems exist that possess charge-density-wave order in their ground state. While this order should be able to be described with models similar to those used for superconductivity, nearly all systems have a ratio of the…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
Metal intercalation into layered topological insulator materials such as the binary chalcogenide Bi2X3 (X=Te or Se) has yielded novel two-dimensional electron-gas physics, phase transitions to superconductivity, as well as interesting…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…
Anharmonic guest atom oscillation has direct connection to the thermal transport and thermo- electric behavior of type-I Ba8Ga16Sn30 clathrates. This behavior can be observed through several physical properties, with for example the heat…
We show that in presence of a deformable lattice potential, the nature of the disorder-driven metal-insulator transition (MIT) is fundamentally changed with respect to the non-interacting (Anderson) scenario. For strong disorder, even a…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
Mixed anion halide-chalcogenide materials have attracted considerable attention due to their exceptional optoelectronic properties, making them promising candidates for various applications. Among these, CuBiSeCl_2 has recently been…
We investigate the electronic and magnetic properties as well as lattice dynamics and spin-phonon coupling of $\beta$-Na$_{0.33}$V$_2$O$_5$ using temperature-dependent Raman scattering, dc-magnetization and dc-resistivity, x-ray…
The ordering of magnetic or electric dipoles leading to real-space topological structures is at the forefront of materials research as their quantum mechanical nature often lends itself to emergent properties. Atomic lattice vibrations…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
Entropy transfer in metal halide perovskites, characterized by significant lattice anharmonicity and low stiffness, underlies the remarkable properties observed in their optoelectronic applications, ranging from solar cells to lasers. The…
$\beta-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($\kappa$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a…