相关论文: Electron correlation and the phase diagram of Si

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…

The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…

Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…

In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…

A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

We show that the recent experimental claim [Pudalov {\it et al}. \prl {\bf 91}, 126403 (2003) ] of observing ``interaction effects in the conductivity of Si inversion layers at intermediate temperatures'' is incorrect and misleading. In…

Recently, a temperature-sensitive long-range attraction colloidal system exhibiting melting and pre-melting of colloidal crystals has been reported by Li et al.[1]. If it is true, it would be an ideal system to simulate a board range of…

The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…

This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that…

In recent years systematic experimental studies of the temperature dependence of the resistivity in a variety of dilute, ultra clean two dimensional electron/hole systems have revived the fundamental question of localization or,…

Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…

We propose a general formula for the melting temperature of metals in terms of electronic mass, electronic number, and nearest-neighbor lattice distance. We derive it from the instability of the transverse phonon in the solid phase, using…

A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…

Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…

We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…