Related papers: Proving the Perdew-Burke-Ernzerhof density functio…
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…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commonly used density functionals to study the Heusler compounds.…
Theoretically, NaAuS is predicted as topological insulator, while no detail electronic structure study has been done for this compound. Here, we report the structural and electronic properties of NaAuS by using LDA, PBEsol, PBE and revPBE…
In our previous study [Phys. Rev. B 86, 201104 (2012)] we introduced the so called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated it's strength in producing highly accurate equilibrium volumes for…
We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
A study of the adsorption of CO on late 4d and $5d$ transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site adsorption is presented. The applied functionals include the gradient corrected PBE and…
Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band center has been used to guide material discovery and…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
The weighted density approximation, its implementation and its application to ferroelectric materials is discussed. Calculations are presented for several perovskite oxides and related materials. In general the weighted density…
The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…