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Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
The lack of the theory of the crystalline electric field (CEF) in rare-earth based quasicrystal (QC) and approximant crystal (AC) has prevented us from understanding the electronic states. Recent success of the formulation of the CEF theory…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite $(\text{Te}_\text{Cd})$ in CdTe are addressed within the DFT${0.05cm}+{0.05cm}$\emph{GW} formalism. We find that…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The strong-interaction functionals $W_\infty[n]$ and ${W'}_\infty[n]$ play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these…
We study the fate of weakly coupled dual QED3 in the infrared, that is, a single two-component Dirac fermion coupled to an emergent U(1) gauge field, but without Chern-Simons term. This theory has recently been proposed as a dual…
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled-cluster theory with single and double excitations…
We investigated phase defects in a quasi-one-dimensional commensurate charge density wave (CDW) system, an In atomic wire array on Si(111), using low temperature scanning tunneling microscopy. The unique four-fold degeneracy of the CDW…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
We use inelastic neutron scattering to study the crystalline electric field (CEF) excitations of Ce$^{3+}$ in CeFeAsO$_{1-x}$F$_{x}$($x=0,0.16$). For nonsuperconducting CeFeAsO, the Ce CEF levels have three magnetic doublets in the…
Embedding materials in optical cavities has emerged as a strategy for tuning material properties. Accurate simulations of electrons in materials interacting with quantum photon fluctuations of a cavity are crucial for understanding and…
Cavity quantum electrodynamics (QED) studies the interaction between resonator-confined radiation and natural atoms or other formally equivalent quantum excitations, under conditions where the quantum nature of photons is relevant.…
In electronic devices where a two-dimensional electron gas (2DEG) comprises one or both sides of a plane capacitor, the resulting capacitance $C$ can be larger than the "geometric capacitance" $C_g$ determined by the physical separation $d$…
Electroencephalography signals allow to explore the functional activity of the brain cortex in a non-invasive way. However, the analysis of these signals is not straightforward due to the presence of different artifacts and the very low…
We examine the influence of a static dc electric field on Electromagnetically Induced Transparency (EIT) resonances that involve highly excited Rydberg states. Our focus is on how these resonances are altered when the relative orientation…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
We study statistical properties of states of massive quantized charged Dirac and Klein-Gordon fields interacting with a background that violates the vacuum stability, first in general terms and then for a special electromagnetic background.…