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cond-mat.mtrl-sci2009★ 29.3k cited
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
cond-mat.mtrl-sci2008★ 78 cited
Electronic structure induced reconstruction and magnetic ordering at the LaAlOSrTiO interface
Zhicheng Zhong, Paul J. Kelly
Using local density approximation (LDA) calculations we predict GdFeO-like rotation of TiO octahedra at the -type interface between LaAlO and SrTiO. The narrowin…