相关论文: Work Function Trends and New Low Work Function Bor…

This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…

In the case of Li-intercalated hexagonal boron nitride bilayer (Li-hBN), the vertex corrections of electron-phonon interaction cannot be omitted. This is evidenced by the very high value of the ratio $\lambda\omega_{D}/\varepsilon_{F}\sim…

The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…

Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…

Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new…

Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…

In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poissons ratio), electronic, optical, and…

Searching for natural materials exhibiting larger electron-electron interactions constitutes a traditional approach to high temperature superconductivity research. Very recently we pointed out that the newly developed field of…

Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…

To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

Recently, an alkaline earth hydride CaH$_6$ having a sodalitelike clathrate structure has been experimentally synthesized at megabar pressures with a maximum $T_c$ of 215 K, comparable to that of a rare earth hydride LaH$_{10}$. Here, based…

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…

Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional…

We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single…

Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…

Samarium hexaboride (SmB6) has recently been considered to be a topological Kondo insulator (TKI), the first strongly correlated electron system to exhibit topological surface conduction states. In this contribution, results of electrical…

Recent experiments have established rare earth A15 type hydrides as a distinct family of high temperature superconductors that can be stabilized at significantly lower pressures compared to other superconducting hydrides. In particular, A15…

The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…

Substitutional carbon defects in hexagonal boron nitride (hBN) are prominent single photon emitters (SPEs), and their potential for spin activity ($S\geq1$) is particularly intriguing. While studies have largely focused on intra-layer…