most citedAb initio calculations of erbium crystal field splittings in oxide hosts

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cond-mat.mtrl-sci2026

Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides

Yogendra Limbu, Michael E. Flatté, Durga Paudyal

Antiferromagnetic oxides offer a compelling paradigm for magnonics. Combining ab initio and spin Hamiltonian modeling, we map Cr2O3 from bulk to monolayer limits, verifying stabili…

cond-mat.mtrl-sci2026

Electronic structure, magnetic interactions, and magnonics of 2D trichloride materials

Krishna Prasad Chapai, Yogendra Limbu, Gopi Chandra Kaphle +1

Using advanced density functional theory, this study demonstrates the robust thermodynamic, structural, and dynamical stability of pristine, 3d-doped (Ti, Cr), and 4f-doped (Ce) tr…

cond-mat.mtrl-sci2026

A defect in diamond with millisecond-scale spin relaxation time at room temperature

Sounak Mukherjee, Anran Li, Johannes Eberle +16

Spin defects in diamond are promising platforms for quantum sensing. The longest electron spin relaxation times () at room temperature for solid-state defects are observed in…

cond-mat.mtrl-sci2025★ 1 cited

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…

cond-mat.mtrl-sci2025

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…

cond-mat.mtrl-sci2025★ 1 cited

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,…

cond-mat.mtrl-sci2025★ 1 cited

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…