相关论文: Ab initio electronic conductivity of Fe-bearing po…
The electronic thermal conductivity of iron at Earth's core conditions is an extremely important physical property in geophysics field. However, the exact value of electronic thermal conductivity of iron under extreme pressure and…
The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory, under the thermodynamic conditions of the Earth's lower…
We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe$_{0.82}$Si$_{0.10}$O$_{0.08}$ and Fe$_{0.79}$Si$_{0.08}$O$_{0.13}$), representative of the composition of the Earth's outer core at the…
Thermal conductivity of the lowermost mantle governs the heat flow out of the core energizing planetary-scale geological processes. Yet, there are no direct experimental measurements of thermal conductivity at relevant pressure-temperature…
We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium molecular dynamics simulations. Using an advanced ionic…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
Electrical conductivity of FeO was measured up to 141 GPa and 2480 K in a laserheated diamond-anvil cell. The results show that rock-salt (B1) type structured FeO metallizes at around 70 GPa and 1900 K without any structural phase…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
The electrical resistivities of Fe-Co alloys owing to random alloy disorder are calculated using the Kubo-Greenwood formula. The obtained electrical esistivities agree well with experimental data quantitatively at low temperature. The…
Finding a material that turns superconducting under ambient conditions has been the goal of over a century of research, and recently Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O aka LK-99 has been put forward as a possible contestant. In this work, we…
Double perovskite Bi$_2$FeCrO$_6$, related with BiFeO$_3$, is very interesting because strong ferroelectricity and high magnetic Curie temperature beyond room temperature are observed in it. However, existing density-functional-theory (DFT)…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
Ascertaining rocky exoplanets dynamic evolution requires better understanding of key internal thermophysical processes that shaped their geological surfaces, heat fluxes, volatiles and atmospheric content. New high-pressure experiments on…
The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} \sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray…
Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using…