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Antimony (Sb), an element with strong spin-orbit coupling, is predicted to undergo a topological phase transition from a topological semimetal to a topological insulator as its dimensionality approaches the two-dimensional limit, driven by…
The internal degrees of freedom provided by ultracold atoms give a route for realizing higher dimensional physics in systems with limited spatial dimensions. Non-spatial degrees of freedom in these systems are dubbed "synthetic dimensions".…
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation (XC) free energy. We…
We envision that quantum spin Hall effect should be observed in $(111)$-oriented thin films of SnSe and SnTe topological crystalline insulators. Using a tight-binding approach supported by first-principles calculations of the band…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
We study the effect of quantum fluctuations on the dynamics of a quasi-one-dimensional Bose gas in an optical lattice at zero-temperature using the truncated Wigner approximation with a variety of basis sets for the initial fluctuation…
We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field…
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, assuming cubic structures. Predictions…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
We study the low-energy quantum electrodynamics of electrons and holes, in a thin graphene wire. We develop an effective field theory (EFT) based on an expansion in p/p_T, where p_T is the typical momentum of electrons and holes in the…
We study the electronic structure of WTe$_2$ thin film fakes with different thickness down to 11 nm. Angle-dependent quantum oscillations reveal a crossover from a three-dimensional (3D) to a two-dimensional (2D) electronic system when the…
The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…
In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and band structure of rutile titania (TiO$_2$) nanoparticles…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
We show that for lattice-mismatched zinc-blende-type (110)-grown quantum wells a significant contribution to the zero-magnetic-field spin splitting of electron subbands comes from strain-induced spin-orbit coupling. Combining envelope…
We propose a model for predicting the fluctuations of electron states in thin films as function of film thickness. The model was derived based on the assumption of the existence of potential barrier fluctuations on the film surface. Since…
We measure the frequencies of spin waves in nm-thick perpendicularly magnetized FeCoB systems, and model the frequencies to deduce the exchange stiffness of this material in the ultrathin limit. For this, we embody the layers in magnetic…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…