Related papers: Artificial Material with Negative Thermal Expansio…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
ZnNi(CN)$_4$ is a 3D framework material consisting of two interpenetrating PtS-type networks in which tetrahedral [ZnN$_4$] units are linked by square-planar [NiC$_4$] units. Both the parent compounds, cubic Zn(CN)$_2$ and layered…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
We theoretically propose possible magnetism-induced negative thermal expansion in honeycomb-lattice antiferromagnets with edge-sharing networks of $MX_6$ octahedra where $M$ and $X$ are transition-metal and ligand ions, respectively. In…
We study, through molecular dynamics, a conservative two-dimensional Lennard-Jones-like gas (with attractive potential $\propto r^{-\alpha}$). We consider the effect of the range index $\alpha$ of interactions, number of particles, total…
The thermal expansion effect of silicon nanowires (SiNW) in [100], [110] and [111] directions with different sizes is theoretically investigated. At low temperatures, all SiNW studied exhibit thermal contraction effect due to the lowest…
Quantum geometry, a quantum mechanical quantity comprised of Berry curvature and quantum metric, describes the geometric structure of the electronic bands in solids. The correlation between nontrivial quantum geometry and quantum materials…
Atom scattering is becoming recognized as a sensitive probe of the electron-phonon interaction parameter $\lambda$ at metal and metal-overlayer surfaces. Here, the theory is developed linking $\lambda$ to the thermal attenuation of atom…
This work demonstrates high-throughput screening of flexible magnetic materials for efficient transverse thermoelectric conversion based on the anomalous Nernst effect (ANE). The approach integrates automated annealing and contactless…
The anomalous Nernst effect (ANE) has been investigated in alternately-stacked multilayer films comprising paramagnetic and ferromagnetic metals. We found that the ANE is enhanced with increasing the number of the paramagnet/ferromagnet…
We consider the thermal expansion, change of sound velocity with pressure and temperature, and the Poisson ratio of lattices which have rigid units (polyhedra very large stiffness to change in bond-length and to bond-angle variations)…
The prototypical phase change material GeTe shows an enigmatic phase transition at Tc ca. 650 K from rhombohedral (R3m) to cubic (Fm-3m) symmetry. While local probes see little change in bonding, in contrast, average structure probes imply…
GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at $\sim 600-700$ K. We present a first principles approach to calculate the thermal…
A large transverse thermoelectric response, known as anomalous Nernst effect (ANE) has been recently observed in several topological magnets. Building a thermopile employing this effect has been the subject of several recent propositions.…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
The properties of nuclear matter and the structures of neutron stars are analyzed with a baryonic extended linear sigma model in mean-field approximation, where the masses of baryons and mesons are generated via the spontaneous chiral…
It is known that the radiative neutrino mass model proposed by Ma could be a consistent framework for dark matter, leptogenesis and suppressed lepton flavor violation if a neutral component of the inert doublet is identified as dark matter…
We have measured the thermal expansion of Ni nanowires electrodeposited into self-organized nanoporous amorphous aluminum oxide (AAO) membranes without Al substrate using X-ray diffraction between 110K and 350K. The results indicate an…
Transverse thermoelectric conversion holds significant potential in addressing complex challenges faced by classical Seebeck/Peltier modules. A promising transverse thermoelectric phenomenon is the anomalous Nernst effect (ANE) originating…