A THEORETICAL STUDY AND COMPUTATION OF THE PHYSICAL AND ELECTRONIC PROPERTIES OF SOME SELECTED METALS (Al, K, Ti)

Electronic properties of metals are important in determining their
suitability in electronic devices as well as developing new materials.
Traditionally, electronic properties are obtained experimentally,
but the lack of adequate substrates to grow metal-based crystals of high quality poses a challenge.
Density Functional Theory (DFT) has been shown to be effective in measuring electronic material properties.
This research aimed at researching metals' electronic properties using DFT. The electronic properties of metals are obtained by using the Quantum Espresso. In order to achieve their respective energy cut o for the metals, the investigation started with self-consistent field measurements. The lattice parameters of the metals are obtained using the plane wave module of the Quantum Espresso series. XCRYSDEN technology has been used to evaluate the K-points which represent all the Brillouin zone symmetry points. Energy levels are measured for valence and conduction bands using the Quantum Espresso suite band unit. The Quantum ESPRESSO suite's DOS module was used to achieve state density for the three metals at different energy levels. GNUplot technology was used to determine the band structures and state density for the three metals (Aluminium, Titanium and Potassium).At 30 Ry, the optimum energy cut-os were obtained for the three metals. The parameters for the lattice were obtained respectively as 4.046 bohr, 8.30 bohr and 9.67 bohr. The band structure and state density were successfully plotted for the three metals. The variations in the energy band obtained for Al, K and Ti were 0.000 eV, due to the lack of band gap in metals. The endings correlated with existing data satisfactorily, Successfully conducted the investigation of Al, K, Ti's electronic property., Keywords: Density Functional Theory (DFT), Quantum ESPRESSO, (Aluminium, Titanium and Potassium