Electronic structures and mechanical properties of iron borides from first principles

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

A. I. Liechtenstein, Jan Zaanen · Physical review. B, Condensed matter · 1995 · 4.8K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +16

Modeling hardness of polycrystalline materials and bulk metallic glasses

Xing‐Qiu Chen, Haiyang Niu, Dianzhong Li et al. · Intermetallics · 2011 · 2.6K citations · Full text

Natural Sciences, Materials Engineering, Materials Science +14

Hardness of Covalent Crystals

Faming Gao, Julong He, Erdong Wu et al. · Physical Review Letters · 2003 · 959 citations

Natural Sciences, Materials Engineering, Materials Science +17