329 citations · 377 across the 4 of their papers we have counts for
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Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results
M. Sepliarksky, Z. Wu, A. Asthagiri +1
We have developed a shell model potential to describe PbTiO3 and PbMg1/3Nb2/3O3 (PMN) by fitting to first-principles results. At zero pressure, the model reproduces the temperature…
A More Accurate Generalized Gradient Approximation for Solids
Zhigang Wu, Ronald E. Cohen
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal s…
Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO
Zhigang Wu, Ronald E. Cohen
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 fi…
Trends in Elasticity and Electronic Structure of Transition-Metal Nitrides and Carbides from First Principles
Zhigang Wu, Xiao-Jia Chen, Viktor V. Struzhkin +1
The elastic properties of the -structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theor…
Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, Zhigang Wu, E. J. Walter +1
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability…
Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites
Zhigang Wu, R. E. Cohen, D. J. Singh
First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO, BaTiO, SrTiO$_3…