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We have carried out $^{125}$Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5 -- 300 K to investigate electronic properties of Ge$_{50}$Te$_{50}$, Ag$_{2}$Ge$_{48}$Te$_{50}$ and Sb$_{2}$Ge$_{48}$Te$_{50}$ from a microscopic point of view. From the temperature dependence of NMR shift ($K$) and nuclear spin lattice relaxation rate (1/$T_1$), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band is separated from the Fermi level by an energy gap of $E_{rm g}/k_{rm B}$ $sim$ 67 K, which gives rise to the semiconductor-like properties. First principle calculation revealed that the metallic band originates from the Ge vacancy while the semiconductor-like band may be related to the fine structure of the density of states near the Fermi level. Low temperature $^{125}$Te NMR data for the materials studied here clearly show that the Ag substitution increases hole concentration while Sb substitution decreases it.
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands, phonon dispe
The recent surge of interest in phase change materials GeTe, Ge$_2$Sb$_2$Te$_5$, and related compounds motivated us to revisit the structural phase transition in GeTe in more details than was done before. Rhombohedral-to-cubic ferroelectric phase tra
Herein a genetic algorithm for optimising the design of layered 2D heterostructure is proposed. As a proof-of-concept it is applied to Sb$_2$Te$_3$-GeTe phase-change material superlattices, and the resulting lowest energy structure is grown experimen
The extraordinary electronic and optical properties of the crystal-to-amorphous transition in phase-change materials led to important developments in memory applications. A promising outlook is offered by nanoscaling such phase-change structures. Fol
GeTe has been proposed as the father compound of a new class of functional materials displaying bulk Rashba effects coupled to ferroelectricity: ferroelectric Rashba semiconductors. In nice agreement with first principle calculations, we show by angu