Density functional theory study of structural, mechanical, electronic and optical properties of MoAlX (X = B, C, N and O) compounds
Bhila Oliver Mnisi
- Vol. 8, Iss: 9, pp 096533
About:
The article was published on 2021-09-01 and is currently open access. It has received 1 citations till now. The article focuses on the topics: Density functional theory.read more
Citations
More filters
Posted ContentDOI
Pressure-induced effects on physical and superconducting properties of ThIrGe: A DFT investigation
TL;DR: In this article , the authors investigated the spin dependence electronic, optical, mechanical, thermodynamic and superconducting properties of the newly synthesized TiNiSi-type ThIrGe, which was applied from 0 to 15 GPa.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Related Papers (5)
Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt3Zr intermetallic compound
Wahiba Metiri,Khaled Cheikh +1 more