140 citations · 571 across the 19 of their papers we have counts for
20 papers
Microscopic origin of hard-plane antiferromagnetism in the Kondo lattice Ce2Rh3Ge5
Rajesh Tripathi, Ewan Scott, D. T. Adroja +16
Hard plane antiferromagnetic order where ordered moments lie perpendicular to the single-ion crystal electric field easy axis is rare in Ce-based Kondo lattices and is a subject of…
Role of correlations in Ruddlesden-Popper bilayer nickelates under compressive strain
Logan Bleys, Nicholas Corkill, Yi-Feng Zhao +4
The recent discovery of superconductivity in thin films of the bilayer Ruddlesden-Popper (RP) nickelate LaNiO (La327) under compressive strain has generated enormous in…
Large magnon dichroism and other optical properties of hexagonal ferrite h-Lu0.6Sc0.4FeO3 with altermagnetic A2 spin ordering
V. A. Martinez, A. A. Sirenko, L. Bugnon +8
Multiferroic hexagonal h-Lu0.6Sc0.4FeO3 single crystals with non-collinear spins were studied using the THz and Raman scattering spectroscopies and ellipsometry. Antiferromagnetic…
Spin dynamics and magnetic excitations of quasi-1D spin chain CaZnMnO
Suheon Lee, D. T. Adroja, Qing Zhang +7
To reveal the structure-property relationship in quasi-one-dimensional (1D) spin-chain system CaZnMnO, we present comprehensive results, combining basic physical characteri…
Non-Fermi liquid to charge-transfer Mott insulator in flat bands of copper-doped lead apatite
Sun-Woo Kim, Kristjan Haule, Gheorghe Lucian Pascut +1
Copper-doped lead apatite, called LK-99, was initially claimed to be a room temperature superconductor driven by flat electron bands, but was later found to be a wide gap insulator…
On the dynamical stability of copper-doped lead apatite
Sun-Woo Kim, Kang Wang, Siyu Chen +5
The recent claim of room temperature superconductivity in a copper-doped lead apatite compound, called LK-99, has sparked remarkable interest and controversy. Subsequent experiment…
Noncollinear magnetic order, in-plane anisotropy, and magnetoelectric coupling in a pyroelectric honeycomb antiferromagnet NiMoO
Poonam Yadav, Suheon Lee, G. L. Pascut +7
NiMoO is a pyroelectric honeycomb antiferromagnet exhibiting peculiar changes of its electric polarization at magnetic transitions. NiMoO stands…
Microscopic theory of colour in lutetium hydride
Sun-Woo Kim, Lewis J. Conway, Chris J. Pickard +2
Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function…
Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates
Gheorghe Lucian Pascut, Lucian Cosovanu, Kristjan Haule +1
The discovery of superconductivity in hole-doped infinite layer nickelates, RNiO2 (R = Nd, Pr, La) has garnered sustained interest in the field. A definitive picture of low-energy…
Band-Mott mixing hybridizes the gap in FeMoO
K. Park, G. L. Pascut, G. Khanal +9
We combined optical spectroscopy and first principles electronic structure calculations to reveal the charge gap in the polar magnet FeMoO. Iron occupation on the octah…
Vacancy defect control of colossal thermopower in FeSb2
Qianheng Du, Lijun Wu, Huibo Cao +9
Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscope study with electronic transport neutron, X-ray s…
Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
Can P. Koçer, Kristjan Haule, G. Lucian Pascut +1
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a meth…
Role of orbital selectivity on crystal structures and electronic states in BiMnO and LaMnO perovskites
Gheorghe Lucian Pascut, Kristjan Haule
Correlated oxides, such as BiMnO and LaMnO, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some…
First Principles Study of Electronic Structure and Fermi Surface in Rare-earth Filled Skutterudites RPt4Ge12
Gheorghe Lucian Pascut, Michael Widom, Kristjan Haule +1
Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges…
Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of MoO (=Fe, Mn) polar magnets
T. N. Stanislavchuk, G. L. Pascut, A. P. Litvinchuk +8
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been use…
Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
Kristjan Haule, Gheorghe L. Pascut
The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves coopera…
Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
Kristjan Haule, Gheorghe L. Pascut
We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Emb…
Unveiling hidden ferrimagnetism and giant magnetoelectricity in polar magnet Fe2Mo3O8
Yazhong Wang, Gheorghe L. Pascut, Bin Gao +4
Magnetoelectric (ME) effect is recognized for its utility for low-power electronic devices.Largest ME coefficients are often associated with phase transitions in which ferroelectri…
Fermi surface of IrTe2 in the valence-bond state as determined by quantum oscillations
S. F. Blake, M. D. Watson, A. McCollam +11
We report the observation of the de Haas-van Alphen effect in IrTe2 measured using torque magnetometry at low temperatures down to 0.4 K and in high magnetic fields up to 33T. IrTe…
Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic Iridate IrTe2
G. L. Pascut, K. Haule, M. J. Gutmann +7
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electron…