相关论文: Revealing Polymorph-Specific Transduction in WO$_3…
Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…
By combining bulk sensitive soft-X-ray angular-resolved photoemission spectroscopy and accurate first-principles calculations we explored the bulk electronic properties of WTe$_2$, a candidate type-II Weyl semimetal featuring a large…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Oxide interfaces, including the LaAlO3/SrTiO3 interface, have been a subject of intense interest for over a decade due to their rich physics and potential as low dimensional nanoelectronic systems. The field has reached the stage where…
We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…
Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A substitutional random alloy manifests a distribution of…
The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) on graphene-like BC3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies,binding…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been…
The charge transfer compound (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a $\kappa$ packing motif has a low superconducting transition temperature of $T_c=2.6$ K,…
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…
The quasi-one-dimensional (quasi-1D) TaSe3 attracts considerable attention for its intriguing superconductivity and possible interplay with nontrivial topology and charge density wave (CDW) state. However, unlike the isostructural…
In this work, we investigate the physical and electronic properties of $\beta_{12}$-borophene FET-based gas sensor using a theoretical quantum capacitance model based on tight-binding approach. We study the impact of adsorbed NH$_3$, NO,…
This study focuses on enhancing the electrical and thermoelectric properties of tungsten trioxide (WO$_3$) thin films using the spray pyrolysis technique. Three samples, namely A$_1$, A$_2$, and A$_3$, were prepared by depositing the films…
Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…
Surface Acoustic Wave gas sensors have garnered increasing attention as highly sensitive, miniaturized, and wireless compatible platforms for molecular detection. Their unique ability to convert surface perturbations into measurable…
Organic water-gated thin-film transistors (WG-TFTs) are of great interest in developing low-cost and high-performance biosensors. The device's sensitivity to changes in measurement conditions can impair long-term operation, and care must be…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…