Total Energy and Force Calculations with the LMTO Method View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

1989

AUTHORS

O. K. Andersen , M. Methfessel , C. O. Rodriguez , P. Blöchl , H. M. Polatoglou

ABSTRACT

During the past 15 years it has become possible to perform quantum-mechanical calculations of many properties of simple materials with good accuracy using as input merely the positions of the atoms and the atomic numbers and masses. In particular, low-temperature structural properties of pure crystals and their surfaces have been obtained with astonishing accuracy through calculation of the total energy as a function of the atomic positions. Also, the Fermi surfaces of metals, the magnitude and order of magnetic moments in transition metals and many of their alloys, as well as important aspects of the electronic and atomic structures of impurities in metals and semiconductors have been accurately reproduced.1,2,3 More... »

PAGES

1-13

References to SciGraph publications

Book

TITLE

Atomistic Simulation of Materials

ISBN

978-1-4684-5705-6
978-1-4684-5703-2

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-1-4684-5703-2_1

DOI

http://dx.doi.org/10.1007/978-1-4684-5703-2_1

DIMENSIONS

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