Journal•ISSN: 2352-2143
Computational Condensed Matter
Elsevier BV
About: Computational Condensed Matter is an academic journal published by Elsevier BV. The journal publishes majorly in the area(s): Density functional theory & Band gap. It has an ISSN identifier of 2352-2143. Over the lifetime, 604 publications have been published receiving 3805 citations.
Papers
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TL;DR: In this article, the structural, electronic and magnetic properties of quaternary Heusler compounds were investigated using the FP-LAPW scheme within the GGA and the half metallicity was found to be robust with respect to the lattice compression and was maintained up to a lattice constant contraction.
71 citations
TL;DR: In this article, first-principles calculations are carried out based on density functional theory for the semiconducting Li-based half Heusler compounds (X = Li, Y = Be, Sc, Z = As, Sb, Bi, Ge, Si) for three different atomic configurations namely α, β and γ phases of C1b crystal structure.
50 citations
TL;DR: In this paper, the structural, elastic, electronic, magnetic and transport properties of new quaternary Heusler compounds CoZrMnX (X=Al, Ga, Ge, In).
48 citations
TL;DR: In this paper, a new conjugated copolymers, based on Phenylene-thiophene oligomers coupled with the electron-rich carbazole (Cz) units, were designed.
47 citations
SIDI1
TL;DR: In this article, the structural, electronic, mechanical and the thermodynamic properties of the MAX phases (Zr1-xTix)3AlC2 compounds have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code.
38 citations