Related papers: Electronic Instability and Anharmonicity in SnSe
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this letter, we classify 465 experimentally…
Slack's phonon-glass and electron-crystal concept has been the guiding paradigm for designing new thermoelectric materials. Zintl phases, in principle, have been shown as great contenders of the concept and thereby good thermoelectric…
Diminution of the thermal conductivity is a crucial aspect in thermoelectric research. We report a systematic and significant reduction of the cross-plane thermal conductivity in a model system consisting of DC sputtered TiNiSn and HfNiSn…
Although there are enormous numbers of high-temperature thermoelectric materials present, designing a near-room-temperature especially n-type thermoelectric material with high zT is extremely challenging. Generally, pristine Ag2Se exhibits…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
The highest superconducting temperature T$_c$ observed in any elemental metal (Li with T$_c$ ~ 20 K at pressure P ~ 40 GPa) is shown to arise from critical (formally divergent) electron-phonon coupling to the transverse T$_1$ phonon branch…
We report a systematic study of superconductivity on Fe1-xZnxSe single crystals synthesized over a broad Zn doping range (x = 0-0.023). High-quality single crystals across all compositions range exhibit superconducting transitions, while…
We have investigated the anisotropic thermal expansion of graphite using ab-initio calculation of lattice dynamics and anharmonicity of the phonons, which reveal that the negative thermal expansion (NTE) in the a-b plane below 600 K and…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
The recent discovery of superconductivity at moderately high temperature (26 K to 55 K) in doped iron-based pnictides (LnO_{1-x}F_xFeAs, where Ln = La, Ce, Sm, Pr, Nd, etc.), having layered-structure-like cuprates, has triggered renewed…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
We present a detailed ab-initio study of semi-classical transport in n-ZnSe using Rode's iterative method. Inclusion of ionized impurity, piezoelectric, acoustic deformation and polar optical phonon scattering and their relative importance…
Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties…
The iron antimonide FeSb$_2$ possesses an extraordinarily high thermoelectric power factor at low temperature, making it a leading candidate for cryogenic thermoelectric cooling devices. However, the origin of this unusual behavior is…