2 citations · 7 across the 9 of their papers we have counts for
9 papers · 1 filter
Cut-and-Project Density Functional Theory for Quasicrystals
Gavin N. Nop, Jonathan D. H. Smith, Thomas Koschny +1
Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel lo…
Intrinsic Berry phase contribution to Hall conductivity in CoS
Tamal Kumar Dalui, Hari Paudyal, Durga Paudyal +1
In Weyl semi-metals, the conduction and valence bands intersect at distinct points on the Brillouin zone (Weyl points), which act as monopoles of Berry curvature in momentum space.…
Functionalized CrC MXenes: Novel Magnetic Semiconductors
Yogendra Limbu, Hari Paudyal, Eudes Gomes da Silva +3
We report an \textit{ab initio} investigation of functionalized and 3-electrons doped CrC MXenes. Upon functionalization, the CrC becomes chemically, dynamically, and me…
Stability, electronic quantum states, and magnetic interactions of Er ions in GaO
Yogendra Limbu, Hari Paudyal, Michael E. Flatté +1
The chemical, structural, mechanical, and dynamical stabilities of the - and -GaO are confirmed from respective negative formation energies, negative cohesive energie…
Ab initio calculations of erbium crystal field splittings in oxide hosts: role of the 4f radial wave function
Yogendra Limbu, Yueguang Shi, Joseph Sink +3
We expand here our description of a newly developed simple and effective ab initio method of calculating crystal field coefficients (CFCs) of rare-earth atoms in insulating hosts,…
Ab initio calculations of erbium crystal field splittings in oxide hosts
Yogendra Limbu, Yueguang Shi, Joseph Sink +3
We present an effective ab initio method to calculate the crystal field coefficients of an erbium (Er3+) ion experiencing different local site symmetries in several wide-band-gap o…