Research papers
1992 · Physical review. B, Condensed matter · 25,036 citations
We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density parameter ${\mathit{r}}_{\mathit{s}}$ and relative spin polarization \ensuremath{\zeta}. Within the random-phase approximation (RPA), this representation allows for the ${\mathit{r}}_{\mathit{s}}^{\mathrm{\ensuremath{-}}3/4}$ behavior as ${\mathit{r}}_{\mathit{s}}$\ensuremath{\rightarrow}\ensuremath{\infty}. Close agreement with numerical RPA values for ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$,0), ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$,1), and the spin stiffness ${\mathrm{\ensuremath{\alpha}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$)=${\mathrm{\ensuremath{\partial}}}^{2}$${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$, \ensuremath{\zeta}=0)/\ensuremath{\delta}${\mathrm{\ensuremath{\zeta}}}^{2}$, and recovery of the correct ${\mathit{r}}_{\mathit{s}}$ln${\mathit{r}}_{\mathit{s}}$ term for ${\mathit{r}}_{\mathit{s}}$\ensuremath{\rightarrow}0, indicate the appropriateness of the chosen analytic form. Beyond RPA, different parameters for the same analytic form are found by fitting to the Green's-function Monte Carlo data of Ceperley and Alder [Phys. Rev. Lett. 45, 566 (1980)], taking into account data uncertainties that have been ignored in earlier fits by Vosko, Wilk, and Nusair (VWN) [Can. J. Phys. 58, 1200 (1980)] or by Perdew and Zunger (PZ) [Phys. Rev. B 23, 5048 (1981)]. While we confirm the practical accuracy of the VWN and PZ representations, we eliminate some minor problems with these forms. We study the \ensuremath{\zeta}-dependent coefficients in the high- and low-density expansions, and the ${\mathit{r}}_{\mathit{s}}$-dependent spin susceptibility. We also present a conjecture for the exact low-density limit. The correlation potential ${\mathrm{\ensuremath{\mu}}}_{\mathit{c}}^{\mathrm{\ensuremath{\sigma}}}$(${\mathit{r}}_{\mathit{s}}$,\ensuremath{\zeta}) is evaluated for use in self-consistent density-functional calculations.
2001 · Reviews of Modern Physics · 2,491 citations
The fundamental physical properties of doped ${\mathrm{LaMnO}}_{3},$ generically termed ``manganites,'' and much of the underlying physics, were known more than 40 years ago. This article first reviews progress made at that time, the concept of double exchange in particular, and points out the missing elements that have led to a massive resurgence of interest in these and related materials. More recent research is then described, treating first the ground states that emerge as divalent atoms are substituted for trivalent La. A wide range of ground states appear, including ferromagnetic metals, orbital- and charge-ordered antiferromagnets, and more complex stripe and spin-glass states. Because of the interest in so-called colossal magnetoresistance that occurs in the ferromagnetic/metallic composition range, a section is devoted to reviewing the atypical properties of that phase. Next the high-temperature phase is examined, in particular, evidence for the formation of self-trapped small polarons and the importance of Jahn-Teller coupling in this process. The transitions between the high-temperature polaronic phase and the ferromagnetic and charge-ordered states are treated in a fourth section. In each section, the authors stress the competition among charge, spin, and lattice coupling and review the current state of theoretical understanding. They conclude with some comments on the impact that research on these materials has on our understanding of doped oxides and other strongly correlated electronic materials.
2022 · Physical review. B./Physical review. B · 9 citations
We report electronic band structure calculations for ${\mathrm{Sr}}_{4}{\mathrm{Ru}}_{3}{\mathrm{O}}_{10}$ which display both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with experiment and we show that the resulting spin polarization has dramatic consequences for the electronic properties. The minority-spin bands are mainly empty and disperse steeply upward at the Fermi energy, whereas the majority-spin bands are full or nearly fully occupied and form narrow bands near the Fermi energy, which could be the electronic origin of the metamagnetism. Inclusion of a Hubbard interaction $U$ applied to the Ru $4d$ states has major effects on the narrow bands, which reveal the role of Coulomb interactions and correlated many-body physics. The results are in qualitative agreement with recent angle-resolved photoemission spectroscopy (ARPES) experiments and show the need for a combined theoretical study and experimental ARPES investigation with better energy resolution to reveal the nature of the narrow bands close to the Fermi level, which is critical for understanding the exotic magnetic properties observed in this material.