arXiv subjects

M. Pugaczowa-Michalska

Publications and source records attributed to M. Pugaczowa-Michalska.

2 recordsLinked to original sources

arXiv2017

Orthorhombic phase of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ studied by first principles

The aim of presented first principles study of La$_{0.5}$Bi$_{0.5}$NiO$_{3}$ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La$_{0.5}$Bi$_{0.5}$NiO$_{3}$, making it a weakly correlated metal.

cond-mat.mtrl-sci↗

arXiv2017

Effect of Co substitution on Ni$_{2}$MnGe Heusler alloy: ab initio study

Ab initio calculations shown that the Co substitution instead of Ni in Ni$_{2}$MnGe with the L2$_{1}$ crystallographic structure leads to a decrease of the lattice constant and an increase of the total magnetic moment of the Ni$_{2-x}$Co$_{x}$MnGe compounds. The Mn(B) has the largest local moment above $3~μ_{B}$ coupled parallel to moments on the Ni(A,C) and Co(A,C), which are found in the ranges of $0.19\div0.26~μ_{B}$ for Ni(A,C) and $1.03\div0.97~μ_{B}$ for Co(A,C) for studied range of $x$. Using the results stemming from the total energy calculations, the values of bulk modulus and its pressure derivatives are estimated according to the Murnaghan EOS.

cond-mat.mtrl-sci↗