First-principles study of lattice dynamics and thermodynamic properties of LiInX2 (X=S, Se, Te)

Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2

“…However, only a few theoretical studies focus on these issues. [31][32][33][34][35][36] To date, there are no reports about the dependence of structural parameters of LiGaTe 2 on temperature and experimental measurements of electronic structure. Thus, the present study is aimed at the LiGaTe 2 crystals growth and observation of the electronic structure in parallel by the X-ray photoelectron spectroscopy (XPS) and theoretical methods, where XPS is extremely sensitive to chemical state of the crystal surface and theoretical model is a power tool to consider the relations between crystal structure and physical properties.…”

First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals

“…[ 7 ], their lattice dynamics and thermodynamic properties were calculated in Ref. [ 8 ], and elastic properties were reported in Ref. [ 9 ].…”

The Nature of the β→α″ Transformation in Ti-Nb Alloys

“…However, there are also reported M s values that deviate significantly from this trendline [11][12][13][14] and, other studies that do not observe a thermally driven β→α″ transformation at all [14][15][16][17]. These variations are yet to be fully rationalised but differences in composition, particularly interstitial content [13,18,19], the initial phase constitution [14] and the microstructural condition of a sample [20][21][22][23] have all been suggested.…”