Elastic constants of beryllium oxide: A first-principles investigation

Structural, electronic, elastic, and magnetic properties of NaQF 3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

“…For covalent materials, the value (υ < 0.1) of the Poisson ratio (υ) is small, while a standard value of υ is 0.25 for ionic materials. 47,48 Table 3 represents that the value of υ for all compounds is greater than 0.25, from which it can be reported that in all our materials the bonding character is ionic. From the proposed B/G relationship, the brittleness plus ductility of materials can be described.…”

Study on Electronic Properties of α-Uranium using Ab-initio Approach

“…Generally, the Density Functional Theory (DFT) is one of the foremost techniques based on the first principle. The time independent Schrödinger equation for many body systems like solids, nanomaterials and other complex systems can be solved efficiently with the help of DFT [17][18][19][20][21][22][23][24][25][26]. For solving the many body interactive systems, wave function method, viz.…”

Study of structural and electronic properties of MnTiS₂ compound

“…The intercalation of 3d-transition metal has also been extensively studied in this work and quite changes have been observed in electronic properties of the host transition metal dichalcogenides, depending on the intercalates 2 . The formulation based on Density Functional Theory (DFT) is commonly used for investigating the structural and electronic properties of materials [3][4][5][6] . We have calculated the electronic structure of MnTiS2, by using first principal methods.…”