相关论文: Weighted Density Functionals for Ferroelectric Mat…

The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…

Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…

Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematicp rocedure to extract the relevant…

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…

We report the thermoelectric properties of polycrystalline samples of Ca3Pb1-xBixO (x = 0, 0.1, 0.2) and Ca3SnO, both crystallizing in a cubic antiperovskite-type structure. The Ca3SnO sample shows metallic resistivity and its…

Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…

A simple optimization scheme is used to compute the density-density response function of an electron liquid. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the…

We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…

We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…

By using the semi-wet synthesis method, lead-free ferroelectric materials Ba0.9Sr0.1Ti1-xSnxO3 with x = 0, 0.02, 0.05, and 0.10 (abbreviated as BSTS) were prepared and their structural, electric and electrocaloric properties were…

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…