Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO3_3

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and piezoelectric coupling constants occur in the transition regions, comparable to those observed in the new complex single-crystal solid-solution piezoelectrics such as Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$-PbTiO$_{3}$, which are expected to revolutionize electromechanical applications. Our results show that morphotropic phase boundaries and giant piezoelectric effects do not require intrinsic disorder, and open the possibility of studying this effect in simple systems.Comment: 4 pages, to appear in Phys. Rev. Let

Trends in Elasticity and Electronic Structure of Transition-Metal Nitrides and Carbides from First Principles

The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in excellent agreement with those obtained from numerical derivative methods, and are also consistent with measured data. We find the following trends: (1) Bulk moduli $B$ and tetragonal shear moduli $G^{\prime}=(C_{11}-C_{12})/2$, increase and lattice constants $a_{0}$ decrease rightward or downward on the Periodic Table for the metal component or if C is replaced by N; (2) The inequality $B > G^{\prime} > G > 0$ holds for $G=C_{44}$; (3) $G$ depends strongly on the number of valence electrons per unit cell ($Z_{V}$). From the fitted curve of $G$ as a function of $Z_{V}$, we can predict that MoN is unstable in $B_{1}$ structure, and transition-metal carbonitrides ($e.g.$ ZrC$_{x}$N$_{1-x}$) and di-transition-metal carbides ($e.g.$ Hf$_{x}$Ta$_{1-x}$C) have maximum $G$ at $Z_{V} \approx 8.3$.Comment: 4 pages, 2 figures, submitted to PRL. 2 typos in ref. 15 were correcte