output
19942026
most citedNew Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

1.8k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 1997 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci1997★ 99 cited

Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals

V. Ozolins, C. Wolverton, Alex Zunger

Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic eff…

cond-mat.mtrl-sci1997★ 440 cited

Comparison of two methods for describing the strain profiles in quantum dots

C. Pryor, J. Kim, L. W. Wang +2

The electronic structure of interfaces between lattice-mismatched semiconductor is sensitive to the strain. We compare two approaches for calculating such inhomogeneous strain -- c…

cond-mat.mtrl-sci1997★ 307 cited

Cu-Au, Ag-Au, Cu-Ag and Ni-Au intermetallics: First-principles study of phase diagrams and structures

V. Ozolins, C. Wolverton, A. Zunger

The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potentia…

cond-mat.mtrl-sci1997★ 16 cited

Strain-induced shift in the elastically soft direction of epitaxially grown fcc metals

V. Ozolins, C. Wolverton, A. Zunger

The theory of epitaxial strain energy is extended beyond the harmonic approximation to account for large film/substrate lattice mismatch. We find that for fcc noble metals (i) dire…

cond-mat.mtrl-sci1997★ 12 cited

Predicion of charge separation in GaAs/AlAs cylindrical Russian Doll nanostructures

Jeongnim Kim, Lin-Wang Wang, Alex Zunger

We have contrasted the quantum confinement of (i) multiple quantum wells of flat GaAs and AlAs layers, i.e. $(\GaAs)_{m}/(\AlAs)_n/(\GaAs)_p/(\AlAs)_q$, with (ii) ``cylindrical Rus…

cond-mat.mtrl-sci1997

Ni-Au: A testing ground for theories of phase stability

C. Wolverton, Alex Zunger

The theory of phase stability in the Ni-Au alloy system is a popular topic due to the large size mismatch between Ni and Au, which makes the effects of atomic relaxation critical,…