Research output: Contribution to journal › Article › peer-review
Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Semiempirical model for calculating the lattice dynamics of the Jahn-Teller oxide La2CuO4
AU - Nikiforov, A. E.
AU - Shashkin, S. Yu.
N1 - This work has been supported financially by the State Committee of Russia for Higher Education (Grant 95-0-9.1-301) and the Russian Fund for Fundamental Research (Grant 96-03-32130a).
PY - 1997/6/1
Y1 - 1997/6/1
N2 - Calculations of the properties of NiO, CaO, SrO, and La2NiO4 crystals are used as a basis for determining empirical pairwise potentials which are employed in calculating the structure, lattice dynamics, and certain properties of La2CuO4. The model developed here differs from those proposed before. First, the many-particle Jahn-Teller contributions to the energy and dynamic matrix of the crystal are taken into account. Second, the analytic expressions for the pairwise potentials contain an additional short-range electrostatic screening term. The results are in satisfactory agreement with experimental data.
AB - Calculations of the properties of NiO, CaO, SrO, and La2NiO4 crystals are used as a basis for determining empirical pairwise potentials which are employed in calculating the structure, lattice dynamics, and certain properties of La2CuO4. The model developed here differs from those proposed before. First, the many-particle Jahn-Teller contributions to the energy and dynamic matrix of the crystal are taken into account. Second, the analytic expressions for the pairwise potentials contain an additional short-range electrostatic screening term. The results are in satisfactory agreement with experimental data.
UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=0031476290
U2 - 10.1134/1.1129769
DO - 10.1134/1.1129769
M3 - Article
VL - 39
SP - 981
EP - 986
JO - Physics of the Solid State
JF - Physics of the Solid State
SN - 1063-7834
IS - 6
ER -
ID: 54783508