相关论文: Controlling the TiN electrode work function at the…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

Electron spins in semiconductor devices are highly promising building blocks for quantum processors (QPs). Commercial semiconductor foundries can create QPs using the same processes employed for conventional chips, once the QP design is…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…

We explore spin dependent transport through a magnetic quantum wire which is attached to two non-magnetic metallic electrodes. We adopt a simple tight-binding Hamiltonian to describe the model where the quantum wire is attached to two…

In-situ transmission electron microscopy (TEM) has become an important technique to study dynamic processes at highest spatial resolution and one branch is the investigation of phenomena related with electrical currents. Here, we present…

In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…

Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental…

The sensing of external fields using quantum systems is a prime example of an emergent quantum technology. Generically, the sensitivity of a quantum sensor consisting of $N$ independent particles is proportional to $\sqrt{N}$. However,…

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…

Cubic spinel Li$_{\rm 1+x}$Ti$_2$O$_4$ is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable…

Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is shown there is no initial-state dependence: for any…

Transient currents in atomically thin MoTe$_2$ field-effect transistor are measured during cycles of pulses through the gate electrode. The transients are analyzed in light of a newly proposed model for charge trapping dynamics that renders…

Atoms can be trapped and guided using nano-fabricated wires on surfaces, achieving the scales required by quantum information proposals. These Atom Chips form the basis for robust and widespread applications of cold atoms ranging from atom…

Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…

Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…