Related papers: Controlling the TiN electrode work function at the…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Active materials are capable of converting free energy into mechanical work to produce autonomous motion, and exhibit striking collective dynamics that biology relies on for essential functions. Controlling those dynamics and transport in…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Controlling the flow of spin and charge currents in topological insulators (TIs) is a crucial requirement for applications in quantum computation and spin electronics. We demonstrate that such control can be established in nanoscopic…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
The rapidly expanding research in Spintronics, the electronics utilizing the electron spin instead of its charge, is driven by the very interesting potential applications. The actual task is to develop principles for the spin manipulations…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
In recent years we have witnessed a concentrated effort to make sense of thermodynamics for small-scale systems. One of the main difficulties is to capture a suitable notion of work that models realistically the purpose of quantum machines,…
Asymmetric line shapes can occur in the transmission function describing electron transport in the vicinity of a minimum caused by quantum interference effects. Such asymmetry can be used to increase the thermoelectric efficiency of…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
The growing penetration of inverter-based resources and associated controls necessitates system-wide electromagnetic transient (EMT) analyses. EMT tools and methods today were not designed for the scale of these analyses. In light of the…
The physics of interacting integer-spin chains has been a topic of intense theoretical interest, particularly in the context of symmetry-protected topological phases. However, there has not been a controllable model system to study this…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
We report a first principles study of spin-transport under finite bias through a graphene-ferromagnet (FM) interface, where FM=Co(111), Ni(111). The use of Co and Ni electrodes achieves spin efficiencies reaching 80% and 60%, respectively.…
Recent advances in electron spin resonance techniques have allowed the manipulation of the spin of individual atoms, making magnetic atomic chains on superconducting hosts one of the most promising platform where topological…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…