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Analysis of Chemical Disorder in Pb_{1-x}Ge_{x}Te

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Radzyński T., Łusakowski A.

Acta Physica Polonica A

2008

vol. 114

issue 5

1317-1322

The PbGeTe crystal lattice is locally deformed due to different ionic radii of cations and their random placement in the lattice. It is important to quantitatively characterize such microscopic disorder because local deformations have significant influence on the properties of magnetic ions introduced to such crystal. The simples method to study microscopic disorder is to consider purely classical model of the lattice in which neighboring atoms are connected by springs with properly chosen spring constant and equilibrium lengths. In the present work, using ab initio methods we discuss applicability of the springs-atoms model to the real crystal. We also explain results of extended X-ray absorption fine structure experiments performed on PbGeTe mixed crystals.

Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe

100%

Radzyński T., Łusakowski A.

Acta Physica Polonica A

2009

vol. 116

issue 5

954-955

Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.

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2 Acta Physica Polonica A

1 2009

1 2008

2 Radzyński T.

2 Łusakowski A.

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Analysis of Chemical Disorder in Pb_{1-x}Ge_{x}Te

Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe