A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Thermal properties are of great interest in modern electronic devices and nanostructures.
Calculating these properties is straightforward when the device is made from a pure …

On the basis of first-principles electronic structure calculations, crystallographic parameters
have been refined for calcium hydroxozincate (Qatranaite mineral), and the vibration …

Zn 1− x− y Be x Mg y Se mixed crystals investigated in this work were grown from the melt by
the high pressure high temperature modified Bridgman method in the range of composition …

Abstract The generic 1-bond→ 2-mode “percolation-type” Raman signal inherent to the short
bond of common A1− xBxC semiconductor mixed crystals with zincblende (cubic) structure …

The apparently universal 1‐bond→ 2‐mode percolation behavior in the Raman spectra of
zincblende semiconductor alloys is generally observed for the short bond only, and not for …

The Raman selection rules of the (Zn-Se, Be-Se)-mixed phonon-polariton (⁠ PP⁠) created
by “alloying” in the three-mode [1×(Zn-Se), 2×(Be-Se)] Zn 1− x Be x Se system, whose …

Lone pair cations have an s2 p0 valence electron configuration as found in Sn (II), Pb (II)
and Bi (III). Non-centrosymmetric external electric fields around such a cation stabilise the …

CdxZn1-xSe is special in the classification of the Raman spectra of the A1-xBxC
semiconductor mixed crystals based on the historical MREI (1-bond→ 2-mode) and cluster …

Accurate modeling of thermal properties is strikingly important for developing next-
generation electronics with high performance. Many thermal properties are closely related to …