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Metal/oxide support perimeter sites are known to provide unique properties because the nearby metal changes the local environment on the support surface. In particular, the electron scavenger effect reduces the energy necessary for surface…
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered materials with cationic layers separated by 2D confined…
We examined the physical properties of homologous LanRu3n-1B2n (n = 1 - 3) series including a new compound of n = 2. All of these compounds showed strong electron-electron correlation characterized by large Wilson ratio. In contrast to…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Low-cost graphene sponge electrodes were functionalized with two-dimensional (2D) materials, i.e., borophene and hexagonal boron nitride (hBN), using a one-step, hydrothermal self-assembly method. Borophene and hBN-modified graphene sponge…
Strong electron correlations in rare earth hexaborides can give rise to a variety of interesting phenomena like ferromagnetism, Kondo hybridization, mixed valence, superconductivity and possibly topological characteristics. The theoretical…
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
The thickness and interfacial geometry of hexagonal boron nitride (hBN) films grown by chemical vapor deposition on polycrystalline nickel foils is studied using low-energy electron microscopy (LEEM). The reflectivity of the electrons,…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Hexagonal boron nitride (hBN) is a promising material for next-generation semiconductor and optoelectronic devices due to its wide bandgap and remarkable optical properties. To apply this material in the semiconductor industry, it is…
Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an…