0000000000406946
AUTHOR
Ranber Singh
Unexpected magnetism in nanomaterials
Conventional magnetic order in a material requires the partially filled d or f bands. The exchange interactions between the electrons in these partially filled bands give rise to a magnetic order. However, the discovery of unexpected magnetism observed in some nanomaterials, which have the d and f shells either completely empty or full, has challenged our understanding of magnetism in conventional materials. The magnetism in nanomaterials shows the effects of reduced dimensions, reduced coordination of atoms at the surface and some quantum effects which dominate at low dimensions. In this review paper we give a brief review and discuss the unexpected magnetism experimentally observed and/or…
Resonating valence bond quantum Monte Carlo: Application to the ozone molecule
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a de…
ChemInform Abstract: Unexpected Magnetism in Nanomaterials
Conventional magnetic order in a material requires the partially filled d or f bands. The exchange interactions between the electrons in these partially filled bands give rise to a magnetic order. However, the discovery of unexpected magnetism observed in some nanomaterials, which have the d and f shells either completely empty or full, has challenged our understanding of magnetism in conventional materials. The magnetism in nanomaterials shows the effects of reduced dimensions, reduced coordination of atoms at the surface and some quantum effects which dominate at low dimensions. In this review paper we give a brief review and discuss the unexpected magnetism experimentally observed and/or…
Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
We present theoretical calculations of the Raman and IR spectra, as well as electronic properties at zero and finite temperature to elucidate the crystal structure of phase III of solid molecular hydrogen. We find that anharmonic finite temperature are particularly important and qualitatively influences the main conclusions. While P6$_3$/m is the most likely candidate for phase III at the nuclear ground state, at finite temperature the C2/c structure appears to be more suitable.