Related papers: Work Function Characterization of the Directionall…
We present a holographic description of the thermal behavior of $ b \bar b$ heavy vector mesons inside a plasma at finite temperature and density. The meson dissociation in the medium is represented by the decrease in the height of the…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually requires a high-temperature and high-pressure…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
Metallic transition metal dichalcogenides (TMDs) have exhibited various exotic physical properties and hold the promise of novel optoelectronic and topological devices applications. However, the synthesis of metallic TMDs is based on…
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
We studied the electronic structure of SmB6 employing density functional theory (DFT) using different exchange potentials, spin-orbit coupling (SOC) and electron correlation (U = correlation strength). All the calculations carried out in…
Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the…
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Directly probing deep tissue activities from body surfaces offers a noninvasive approach to monitoring essential physiological processes1-3. However, this method is technically challenged by rapid signal attenuation toward the body surface…
Field emission effect is the emission of electrons from a cold metallic surface in the presence of an electric field. The emission current exponentially depends on the work function of the metallic surface. In this work we consider the role…
Dynamic radiative cooling with variable emissive power is experimentally demonstrated in this study by a wavelength-selective tunable metafilm emitter, which consists of an opaque aluminum film, a sputtered silicon spacer, and a…
We report, for CVD-grown monolayer MoS2, the very first results on temporal degradation of material and device performance under electrical stress. Both low and high field regimes of operation are explored at different temperatures, gate…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…
Possible existence of topologically protected surface in samarium hexaboride has created a strong need for investigations allowing to distinguish between properties coming from the surface states and those originating in the (remaining)…