Related papers: Dielectric dependent hybrid functionals for hetero…
Coulomb interaction and its screening play an important role in many physical phenomena of materials ranging from optical properties to many-body effects including superconductivity. Here, we report on a systematic study of dielectric…
While many physical properties of graphene can be understood qualitatively on the basis of bare Dirac bands, there is specific evidence that electron-electron (EE) and electron-phonon (EP) interactions can also play an important role. We…
In this review, we discuss the impact of interfaces and heterojuctions on the electronic and thermoelectric transport properties of materials. We review recent progress in understanding electronic transport in two-dimensional (2D) materials…
We present theoretical study of electronic structure (spectral functions and Fermi surfaces) for incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi two dimensional diselenides 2H-TaSe2 and 2H-NbSe2.…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
Disordered hyperuniform heterogeneous materials are new, exotic amorphous states of matter that behave like crystals in the manner in which they suppress volume-fraction fluctuations at large length scales, and yet are statistically…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Flat band moir\'e graphene systems have emerged as a quintessential platform to investigate correlated phases of matter. A plethora of interaction-driven ground states have been proposed, and yet despite extensive experimental effort, there…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…
As the Si-based transistors scale down to atomic dimensions, the basic principle of current electronics, which heavily relies on the tunable charge degree of freedom, faces increasing challenges to meet the future requirements of speed,…
We study the effect of dielectric inhomogeneities on the interaction between two planparallel charged surfaces with oppositely charged mobile charges in between. The dielectric constant between the surfaces is assumed to be different from…
We report the first experimental demonstration of a TE-polarization photonic band gap (PBG) in a 2D isotropic hyperuniform disordered solid (HUDS) made of dielectric media with a index contrast of 1.6:1, very low for PBG formation. The…
Highly nonlinear optical phenomena can provide access to properties of electronic systems which are otherwise difficult to access through conventional linear optical spectroscopies. In particular, high harmonic generation (HHG) in…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
We calculate the temperature dependent conductivity of graphene in the presence of randomly distributed Coulomb impurity charges arising from the temperature dependent screening of the Coulomb disorder without any phonons. The purely…
We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best…
The band structure of (ZnxCd1-x)3P2 alloy system is considered within the framework of Kildal's band model. Frequency dependencies of real and imaginary parts of dielectric function were received and analyzed in terms of direct band to band…