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Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the
Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy Groups
The properties of MXenes, a new group of quasi-2D d-metal carbide or nitride nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive to the presence of surface
Elastic parameters of single-crystal and polycrystalline wurtzite-like oxides BeO and ZnO: Ab initio calculations
The structural and elastic parameters (elastic constants; bulk, shear, and Young’s moduli; Poisson’s ratios; and Lamé coefficients) for ideal wurtzite-like beryllium and zinc monoxides are calculated
Band structure and properties of superconducting MgB2 and related compounds (A review)
This paper presents an overview of the current state of the art in research into the electronic structure and properties of a new superconductor, namely, MgB2, and a large number of related compounds
New high-temperature superconductors based on rare-earth and transition metal oxyarsenides and related phases: synthesis, properties and simulations
The discovery in February 2008 of superconductivity with the transition temperature about 26 K in fluorine-doped oxyarsenide LaO1–xFxFeAs stimulated numerous studies of superconducting and other
Graphene allotropes
Using the density‐functional‐based tight‐binding method (DF‐TB) we performed a systematic comparative study of stability, structural, and electronic properties for 12 various types of graphene
Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN3
The full‐potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW‐GGA) is used to understand the electronic and
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