An ab-initio Study of the Electronic and Physical Properties of RRhAl (R = La, Y)| Chapter 6 | Progress in Chemical Science Research Vol. 1

The TBLMTO technique was used to acquire the electrical and physical characteristics of intermetallic compounds such as LaRhAl in the orthorhombic Pd2 (Mn, Pd)Ge2 type structure and YRhAl in the orthorhombic TiNiSi type structure under decreased volume pressure. These compounds' equilibrium lattice parameters and bulk modulus are determined and compared to the literature. For equilibrium volume and decreased volume, the electronic band structure and total/partial density of states of these compounds were observed. The specific heat co-efficient is calculated using band structure outputs such as Fermi energy (EF) and density of states at Fermi (N(EF)) energy (Y0 ). The estimated specific heat coefficient for YRhAl is quite similar to the experimental measurement. We anticipate that our work may pique interest in doing more calculations on the superconducting properties of these molecules.

Author(s) Details:

G. Jaiganesh,
Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

Please see the link here: https://stm.bookpi.org/PCSR-V1/article/view/6764

Study on the Effect of Partial Ti Substitution at Zn Sites on the Structural, Electronic, and Magnetic Properties of Zn3P2 | Chapter 4 | Recent Trends in Chemical and Material Sciences Vol. 3

We studied the structural, electrical, and magnetic characteristics of the Ti-substituted Zn3P2 molecule using ab-initio calculations based on density functional theory. The study considers one/two Ti atom replacements in the unit cell of Zn3P2, which contains eight molecules per formula unit (40 atoms). The ferromagnetic phase is preferred for the single Ti atom substitution, according to our findings. The total energy of the ferromagnetic phase is lower than the total energy of the nonmagnetic phase. Our calculations yield a significant value for the magnetic moment at the Ti location. These molecules could be valuable in spintronic applications, and we hope that this study inspires others to learn more about them.

Author (S) Details

G. Jaiganesh

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

S. Mathi Jaya

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

View Book :- https://stm.bookpi.org/RTCAMS-V3/article/view/4125

Study on the Effect of Partial Ti Substitution at Zn Sites on the Structural, Electronic, and Magnetic Properties of Zn3P2 | Recent Trends in Chemical and Material Sciences Vol. 3

 We studied the structural, electrical, and magnetic characteristics of the Ti-substituted Zn3P2 molecule using ab-initio calculations based on density functional theory. The study considers one/two Ti atom replacements in the unit cell of Zn3P2, which contains eight molecules per formula unit (40 atoms). The ferromagnetic phase is preferred for the single Ti atom substitution, according to our findings. The total energy of the ferromagnetic phase is lower than the total energy of the nonmagnetic phase. Our calculations yield a significant value for the magnetic moment at the Ti location. These molecules could be valuable in spintronic applications, and we hope that this study inspires others to learn more about them.

Author (S) Details

G. Jaiganesh

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

S. Mathi Jaya

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

View Book :- https://stm.bookpi.org/RTCAMS-V3/article/view/4125