Related papers: Electronic Instability and Anharmonicity in SnSe
The abrupt loss of mechanical stability of two-dimensional graphene-type crystals at a certain transition temperature is described. At this temperature, the graphene state with practically zero-speed bending sound and developed bending…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
Polarized Raman-scattering spectra of superconducting, single-crystalline FeSe evidence pronounced phonon anomalies with temperature reduction. A large 6.5% hardening of the B_1g(Fe) phonon mode is attributed to the suppression of local…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
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 temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
It is usually believed that the spin-fluctuation mechanism for high-temperature superconductivity results in d-wave pairing, and that it is destructive for the conventional phonon-mediated pairing. We show that in bilayer materials, due to…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
Based on the Boltzmann transport theory, we study the origin of the anomalous temperature dependence of the Nernst coefficient ($\nu$) due to the phonon-drag mechanism. For narrow-gap semiconductors, we find that there are two…
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and lattice motion, and recent theoretical work has suggested that thermally driven lattice fluctuations can act as an effective source of…
Understanding anharmonicity is crucial for designing materials with desired lattice thermal conductivity. Designing a material descriptor that effectively captures anharmonicity while being cost-effective remains a significant challenge.…
Recent experiments have reported evidence of dominant electron-hole scattering in the electric conductivity of suspended bilayer graphene near charge neutrality. According to these experiments, plots of the electric conductivity as a…
Previous experimental studies of the thermal conductivity of plastically deformed lead crystals in the superconducting state have shown strong anomalies in the thermal conductivity. Similar effects were also found for the thermal…
In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe2As2 as a function of temperature. When cooling through the structural transition…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…
Tin Selenide (SnSe) is one of the best thermoelectric materials reported to date. The possibility of growing few-layer SnSe helped boost the interest in this long-known, earth abundant material. Pristine SnSe in bulk, mono- and few-layer…