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The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approximation for periodic solids with finite momentum transfer q. The LL method is applied to calculations of the electron energy loss (EEL) spectrum of face-centered cubic bulk Au both at vanishing and finite q.

The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems.

Suppressing coke deposition over reduced oxygen carriers, the key to breaking competing effects between oxygen supply and methane-to-syngas selectivity, is an important but challenging task for chemical looping partial oxidation technology. We report that A-site engineering of La_1–xSr_xFe_0.8Al_0.2O₃ oxides significantly adjusts the oxygen capacity, which nearly triples from 1.0 mmol/g (x = 0.1) to 2.7 mmol/g (x = 0.5) with CO selectivity maintaining above 94%.

Conversion-type transition-metal phosphide anode materials with high theoretical capacity usually suffer from low-rate capability and severe capacity decay, which are mainly caused by their inferior electronic conductivities and large volumetric variations together with the poor reversibility of discharge product (Li₃P), impeding their practical applications.

The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an induction period where framework methoxy species are formed. In this work, we provide mechanistic insight into the framework methylation within H-ZSM-5 at high methanol loadings and varying acid site densities by means of first-principles molecular dynamics simulations.

Interlayer interaction could substantially affect the electrical transport in transition metal dichalcogenides, serving as an effective way to control the device performance. However, it is still challenging to utilize interlayer interaction in weakly interlayer-coupled materials such as pristine MoS₂ to realize layer-dependent tunable transport behavior.

We present the theory and the application of a first-principle transport model employing a basis set obtained directly from the ab initio Bloch functions. We use a plane-wave density functional theory Hamiltonian and show that a judicious choice of the reduced basis set can effectively suppress the potentially thorny problem of the unphysical solutions. Our methodology enables ab initio transport simulations with a huge reduction of the size of the problem compared to the original ab initio formulation.

Grain boundaries (GBs) are ubiquitous in solids and have been of central importance in understanding the nature of polycrystals. In addition to their classical roles, topological insulators (TIs) offer a chance to realize GBs hosting distinct topological states that can be controlled by their crystal symmetries. However, such roles of crystalline symmetry in two-dimensional (2D) TIs have not been definitively measured yet. Here, we present the first direct evidence of a symmetry-enforced metallic state along a GB in 1T′-MoTe₂, a prototypical 2D TI.

While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first‐principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial for the fundamental understanding and practical calculations of quantum transport processes.