Related papers: Work Function Characterization of the Directionall…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
We have computationally explored workfunction values of Cs2Te5, an existing crystalline phase of the Cs-Te system and a small bandgap semiconductor, in order to search for reduced workfunction alternatives of Cs2Te that preserve the…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Although the weak nonleptonic amplitudes of the Standard Model are notoriously difficult to calculate, we have produced a modified weak matrix element which can be analyzed using reliable methods. This hypothetical nonleptonic matrix…
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r$^{2}$SCAN functional has been…
The work functions of 7Li and 6Li metals have been measured as a function of temperature, by using photoionization of pure isolated metal nanoparticles in a beam. These data reveal a marked isotope effect in the temperature variation of…
We determine the work functions of the iron arsenic compounds $A$Fe$_2$As$_2$ ($A=\mathrm{Ca, Ba, Cs}$) using photoemission spectroscopy to be 2.7 eV for CaFe$_2$As$_2$, 1.8 eV for BaFe$_2$As$_2$, and 1.3 eV for CsFe$_2$As$_2$. The work…
New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
We present an experimental demonstration of passive, dynamic thermal regulation in a solid-state system with temperature-dependent thermal emissivity switching. We achieve this effect using a multilayered device, comprised of a vanadium…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance…
Electron emission can be utilised to measure the work function of the surface. However, the number of significant digits in the values obtained through thermionic-, field- and photo-emission techniques is typically just two or three. Here,…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate…
Thermoelectric devices are heat engines, which operate as generators or refrigerators using the conduction electrons as a working fluid. The thermoelectric heat-to-work conversion efficiency has always been typically quite low, but much…
Recently it has been discovered that weak ferromagnetism of a dilute 3D electron gas develops on the energy scale of the Fermi temperature in some of the hexaborides; that is, the Curie temperature approximately equals the Fermi…