TY - GEN
T1 - STRUCTURAL, ELECTRONIC, AND MAGNETIC PROPERTIES OF SURFACES, INTERFACES, AND SUPERLATTICES.
AU - Freeman, Arthur J.
AU - Fu, C. L.
AU - Oguchi, T.
PY - 1986
Y1 - 1986
N2 - Advances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).
AB - Advances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).
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M3 - Conference contribution
AN - SCOPUS:0022983807
SN - 0931837286
T3 - Materials Research Society Symposia Proceedings
SP - 1
EP - 6
BT - Materials Research Society Symposia Proceedings
PB - Materials Research Soc
ER -