20 citations · 34 across the 20 of their papers we have counts for
23 papers
From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin
Federico Zahariev, Regina Pereyra, Vassiliki-Alexandra Glezakou +1
Machine learning (ML) is expected to speed up the discovery of single-ion magnets (SIMs), but does the structural information available before synthesis allow such predictions? For…
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté +1
Minimizing magnetic damping while understanding spin-lattice interactions remains a key challenge for magnonics. We show site-specific Al/Li ordering in spinel ferrites drives a fe…
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…
Coherent antiferromagnetic resonance in MnO driven by impulsive terahertz excitation
Yinchuan Lv, Martin J. Cross, Hari Paudyal +4
Antiferromagnets (AFMs) offer a promising platform for ultrafast information processing owing to their intrinsically fast spin dynamics and vanishing net magnetization. Realizing t…
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…
Ultrafast Light-Induced Magnetoelectric Effect in van der Waals Magnetic Semiconductor Heterostructures
Wenyi Zhou, Ravi Kumar Bandapelli, Hari Paudyal +8
Atomic-scale heterostructures of van der Waals (vdW) magnets and semiconductors provide a unique environment for exploring magnetic dynamics. In contrast to typical photothermal ex…
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…
Quantum Coherence of Rare-Earth Ions in Heterogeneous Photonic Interfaces
Henry C. Hammer, Hassan A. Bukhari, Yogendra Limbu +6
Harnessing rare-earth ions in oxides for quantum networks requires integration with bright emitters in III-V semiconductors, but local disorder and interfacial noise limit their op…
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…
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…
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…
Predicting quantum materials properties using novel faithful machine learning embeddings
Gavin Nop, Micah Mundy, Durga Paudyal +1
Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible…
Enhancing Stability, Magnetic Anisotropy, and Coercivity of -L MnAl: Machine Learning, , and Micromagnetic Modeling
Churna Bhandari, Gavin N. Nope, T. Lograsso +1
The binary manganese aluminium (MnAl) alloy with L crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic pro…
Accurate Machine Learning Predictions of Coercivity in High-Performance Permanent Magnets
Churna Bhandari, Gavin N. Nop, Jonathan D. H. Smith +1
Increased demand for high-performance permanent magnets in the electric vehicle and wind turbine industries has prompted the search for cost-effective alternatives.Discovering new…
Bilayer Ion Trap Design for 2D Arrays
Gavin N. Nop, Jonathan D. H. Smith, Daniel Stick +1
Junctions are fundamental elements that support qubit locomotion in two-dimensional ion trap arrays and enhance connectivity in emerging trapped-ion quantum computers. In surface i…
Implications of the electron-phonon coupling in CuPb(PO)O for superconductivity: an \textit{ab initio} study
Hari Paudyal, Michael E. Flatté, Durga Paudyal
We report calculations of the electronic and vibrational properties in CuPb(PO)O, including the electron-phonon coupling strength via strong-coupling Migdal…
Understanding the origin of magnetocrystalline anisotropy in pure and Fe/Si substituted SmCo5
Rajiv K. Chouhan, A. K. Pathak, D. Paudyal
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite ele…
High performance magnetic material with Ce and La: an alternative to Nd-Fe-B magnet
Rajiv K. Chouhan, Arjun K. Pathak, D. Paudyal +1
A systematic study of magnetocrystalline anisotropy is performed for R(La/Ce/Nd)2Fe14B tetragonal compound with the site substitution mechanism. Theoretical calculation suggests th…
Thermodynamics of the SmCo5 compound doped with Fe and Ni: an ab initio study
A. Landa, P. Söderlind, D. Parker +7
SmCo5 permanent magnets exhibit enormous uniaxial magnetocrystalline anisotropy energy and have a high Curie temperature. However, a low energy product presents a significant drawb…
Kondo lattice and antiferromagnetic behavior in quaternary CeTAlSi (T~=~Rh, Ir) single crystals
Arvind Maurya, R. Kulkarni, A. Thamizhavel +2
We report the synthesis and the magnetic properties of single crystalline CeRhAlSi and CeIrAlSi and their non magnetic La-analogs. The single crystals of these quat…