Related papers: High-throughput study of electrical conductivity i…
The discovery of novel superconducting materials is a longstanding challenge in materials science, with a wealth of potential for applications in energy, transportation, and computing. Recent advances in artificial intelligence (AI) have…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
We suggest that highly conducting oriented polymers with a fibril structure can be modeled by a regular lattice of disordered metallic wires with a random first-neighbor interwire coupling which mimics the cross-links between fibrils. We…
Combination of electrical conductivity and optical transparency in the same material -- known to be a prerogative of only a few oxides of post-transition metals, such as In, Sn, Zn and Cd -- manifests itself in a distinctive band structure…
We calculated the superconductivity properties of alkali metals under high pressure using the results of band theory and the rigid-muffin-tin theory of Gaspari and Gyorffy. Our results suggest that at high pressures Lithium, Potassium,…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > \Theta_{\mathrm{D}}$, where $\Theta_{\mathrm{D}}$ is the Debye temperature. This…
Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial. Such rare materials…
Based on electronic structure calculations, we have found that noble metal diborides, AgB2 and AuB2, are potential candidates for conventional BCS-type high temperature superconductors. B 2p density of states dominates at the Fermi level in…
As interconnect dimensions continue to shrink, the industry-standard copper faces a critical increase in resistivity, presenting a significant hurdle to overall device performance. To overcome this limitation, this work investigates the…
Employing a local moment approach to the periodic Anderson model within the framework of dynamical mean-field theory, direct comparison is made between theory and experiment for the dc transport and optical conductivities of paramagnetic…
The increasing financial and environmental cost of many inorganic materials has motivated study into organic and "green" alternatives. However, most organic compounds contain a large number of atoms in the primitive unit cell, posing a…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
The lattice thermal conductivity ({\kappa}{\omega}) is a key property for many potential applications of compounds. Discovery of materials with very low or high {\kappa}{\omega} remains an experimental challenge due to high costs and…
Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
We investigate the possibility of the emergence of ultra-complex conductivity diagrams in the nearly free electron approximation for metals with cubic symmetry. Estimates show that the emergence of such diagrams requires the Fermi level to…