2p x-ray absorption spectroscopy of 3d transition metal systems

FMF de Groot, H Elnaggar, F Frati, R Wang… - Journal of Electron …, 2021‏ - Elsevier
This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …

Wannier-function software ecosystem for materials simulations

A Marrazzo, S Beck, ER Margine, N Marzari… - Reviews of Modern …, 2024‏ - APS
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

On the Origin of Reversible and Irreversible Reactions in LiNixCo (1− x)/2Mn (1− x)/2O2

K Kleiner, CA Murray, C Grosu, B Ying… - Journal of The …, 2021‏ - iopscience.iop.org
Bond formation and breakage is crucial upon energy storage in lithium transition metal
oxides (LiMeO 2, Me= Ni, Co, Mn), ie, the conventional cathode materials in Li ion batteries …

Intermixing‐Driven Surface and Bulk Ferromagnetism in the Quantum Anomalous Hall Candidate MnBi6Te10

AV Tcakaev, B Rubrecht, JI Facio… - Advanced …, 2023‏ - Wiley Online Library
The recent realizations of the quantum anomalous Hall effect (QAHE) in MnBi2Te4 and
MnBi4Te7 benchmark the (MnBi2Te4)(Bi2Te3) n family as a promising hotbed for further …

Electronic structure of FeO, , and epitaxial films using high-energy spectroscopies

J Rubio-Zuazo, A Chainani, M Taguchi, D Malterre… - Physical Review B, 2018‏ - APS
We study the electronic structure of well-characterized epitaxial films of FeO (wustite), γ-Fe 2
O 3 (maghemite), and Fe 3 O 4 (magnetite) using hard x-ray photoelectron spectroscopy …

Manipulation of saturation magnetization and perpendicular magnetic anisotropy in epitaxial films with ferrimagnetic compensation

K Ito, Y Yasutomi, S Zhu, M Nurmamat, M Tahara… - Physical Review B, 2020‏ - APS
Spintronics devices utilizing a magnetic domain-wall motion have attracted increasing
attention, and ferrimagnetic materials with almost-compensated magnetic moments are …

Ultrafast modification of the electronic structure of a correlated insulator

O Grånäs, I Vaskivskyi, X Wang, P Thunström… - Physical Review …, 2022‏ - APS
A nontrivial balance between Coulomb repulsion and kinematic effects determines the
electronic structure of correlated electron materials. The use of electromagnetic fields strong …

Natural-orbital impurity solver and projection approach for Green's functions

Y Lu, X Cao, P Hansmann, MW Haverkort - Physical Review B, 2019‏ - APS
We extend a previously proposed rotation and truncation scheme to optimize quantum
Anderson impurity calculations with exact diagonalization [Y. Lu, M. Höppner, O …

Charge-transfer effect in hard x-ray and photoemission spectra: and cluster-model analysis

M Ghiasi, A Hariki, M Winder, J Kuneš, A Regoutz… - Physical Review B, 2019‏ - APS
We study 1 s and 2 p hard x-ray photoemission spectra (XPS) in a series of late transition
metal oxides: Fe 2 O 3 (3 d 5), FeTiO 3 (3 d 6), CoO (3 d 7), and NiO (3 d 8). The …

Perpendicular Magnetic Anisotropic Epitaxial Films with Tunable Coercivity

Z **, Y Li, P Hou, P Jiao, H Ding, F Hu, J Hu, Y Deng… - Physical Review …, 2022‏ - APS
Ferrimagnetic Ni Co 2 O 4 (NCO) films with perpendicular magnetic anisotropy, 12.5 nm in
thickness, are epitaxially deposited on (001) Mg Al 2 O 4 single-crystalline substrates by …