5 citations · 21 across the 20 of their papers we have counts for
12 papers · 1 filter
Suppression of charge-density wave and superconductivity in a lithiated NbSe monolayer
Hari Paudyal, Michael E. Flatté
We present an \textit{ab initio} investigation of the long-range charge density wave (CDW) order and superconducting properties of the pristine and lithiated NbSe monolayer. St…
Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting β-Bi2Pd
Joseph Sink, Hari Paudyal, Divya Jyoti +4
We develop a microscopic scattering formalism to describe Yu-Shiba-Rusinov (YSR) states due to a single Cr adatom on the Bi-terminated surface of , by combining ab initio…
Spin-State Selective Excitation in Spin Defects of Hexagonal Boron Nitride
Mohammad Abdullah Sadi, Luca Basso, David A Fehr +8
Hexagonal boron nitride (hBN) has emerged as a promising two-dimensional platform for quantum sensing, due to its optically addressable spin defects, such as the negatively charged…
Imaging the Acceptor Wave Function Anisotropy in Silicon
Manuel Siegl, Julian Zanon, Joseph Sink +5
We present the first scanning tunneling microscopy (STM) images of hydrogenic acceptor wave functions in silicon. These acceptor states appear as square ring-like features in STM i…
Crystal fields, exchange, and dipolar interactions and noncollinear magnons of erbium oxide
Kian Maleki, Michael E. Flatté
We simulate the properties of magnons in erbium oxide, a noncollinear antiferromagnet, from an effective single-ion Hamiltonian, including exchange and long-range dipolar interacti…
Engineering diamond interfaces free of dark spins
Xiaofei Yu, Evan J. Villafranca, Stella Wang +10
Nitrogen-vacancy (NV) centers in diamond are extensively utilized as quantum sensors for imaging fields at the nanoscale. The ultra-high sensitivity of NV magnetometers has enabled…
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…
Singly occupied 4 antiferromagnetic insulators: CePO and CeVO
Hari Paudyal, Yogendra Limbu, Michael E. Flatté +1
Rare-earth containing wide band gap oxides, which provide spin-photon interface and narrow linewidth optical emission, are getting significant attention as the most promising candi…
Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution
Juan-David Lizarazo-Ferro, Tharnier O. Puel, Michael E. Flatté +1
The historical calculation of spectroscopic properties for trivalent lanthanide ions is a complex multistep process that has been prone to inaccuracies. In this work, we revise the…
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…