Related papers: Accurate construction of transition metal pseudopo…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
The description of superconductivity at high temperature is a problem that has recently been addressed. Transition temperature of superconductivity, $T_c$, depends on the lattice structure type, size, and room pressure. In super-lattices…
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…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
A central unresolved question in the theory of superconductivity is why only a small subset of metallic elements exhibit a superconducting state, whereas many others remain strictly normal. Neither the conventional Bardeen Cooper Schrieffer…
This study details the conditions under which strong-coupling perturbation theory can be applied to the molecular crystal model, a fundamental theoretical tool for analysis of the polaron properties. I show that lattice dimensionality and…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The stable tail dependence function provides a full characterization of the extremal dependence structures. Unfortunately, the estimation of the stable tail dependence function often suffers from significant bias, whose scale relates to the…
Metal to insulator transitions (MITs) driven by strong electronic correlations are common in condensed matter systems, and are associated with some of the most remarkable collective phenomena in solids, including superconductivity and…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
Quantum Monte Carlo methods provide in principle an accurate treatment of the many-body problem of the ground and excited states of condensed systems. In practice, however, uncontrolled errors such as those arising from the fixed-node and…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
A universal mechanism of superconductivity applicable to ``low temperature'' and ``high temperature'' superconductors is proposed in this paper. With this model of mechanism experimental facts of superconductors can be qualitatively…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…