相关论文: Intrinsic breakdown strength: theoretical derivati…
The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within…
We investigate the domain wall network in twisted bilayer graphene (TBG) under the influence of interlayer bias and screening effect from the layered structure. Starting from the continuum model, we analyze the low-energy domain wall modes…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Two-dimensional layered semiconductor black phosphorus (BP), a promising pressure induced Dirac system as predicted by band structure calculations, has been studied by $^{31}$P-nuclear magnetic resonance. Band calculations have been also…
An electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental…
We report on energy bands and breakdown characteristics of Al2O3 dielectrics on ultra-wide bandgap (UWBG) AlGaN heterostructures. Metal-dielectric-semiconductor structures are important to sustain high fields needed for future…
We demonstrate that AA-stacked bilayer graphene (AA-BLG) encapsulated by dielectric materials can possess an energy gap due to the induced mass term. Using the four-band continuum model, we evaluate transmission and reflection probabilities…
Flat bands (FBs) play a crucial role in condensed matter physics, offering an ideal platform to study strong correlation effects and enabling applications in diffraction-free photonics and quantum devices. However, the study and application…
Tunneling of electrons through the barriers in heterostructures has been studied, within unified transfer matrix approach. The effect of barrier width on the transmission coefficient of the electrons has been investigated for different…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…
A novel breakdown (BD) mechanism of shallow impurity under the electric field at low temperatures is suggested for n-GaAs samples with the donor concentrations $N_D=10^{14} \div 10^{16}cm^{-3}$ and the compensation degree…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…
The state-of-the-art defect engineering techniques have paved the way to realize novel quantum phases out of pristine materials. Here, through density-functional calculations and model studies, we show that the chain-doped monolayer…