output
20052026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2022 · cond-mat.str-elShow all

6 papers · 2 filters

cond-mat.str-el2022★ 6 cited

IrF4: From Tetrahedral Compass Model to Topological Semimetal

C. Shang, O. Ganter, N. Heinsdorf +1

The intersection of topology, symmetry, and magnetism yields a rich structure of possible phases. In this work, we study theoretically the consequences of magnetism on IrF4, which…

cond-mat.str-el2022★ 54 cited

Magnetic anisotropy reversal driven by structural symmetry-breaking in monolayer α-RuCl3

Bowen Yang, Yin Min Goh, Suk Hyun Sung +14

Layered α-RuCl3 is a promising material to potentially realize the long-sought Kitaev quantum spin liquid with fractionalized excitations. While evidence of this exotic state has b…

cond-mat.str-el2022

Combined experimental and theoretical study of hydrostatic (He-gas) pressure effects in -RuCl

B. Wolf, D. A. S. Kaib, A. Razpopov +13

We report a detailed experimental and theoretical study on the effect of hydrostatic pressure on the structural and magnetic aspects of the layered honeycomb antiferromagent -Ru…

cond-mat.str-el2022★ 59 cited

Microscopic origin of magnetism in monolayer transition metal dihalides

Kira Riedl, Danila Amoroso, Steffen Backes +7

Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of…

cond-mat.str-el2022★ 62 cited

Magnetic Couplings in Edge-Sharing High-Spin Compounds

Stephen M. Winter

High-spin Co(II) compounds have recently been identified as possible platforms for realising highly anisotropic and bond-dependent couplings featured in quantum-compass model…

cond-mat.str-el2022★ 55 cited

Ab initio guided minimal model for the "Kitaev" material BaCo(AsO): Importance of direct hopping, third-neighbor exchange and quantum fluctuations

Pavel A. Maksimov, Alexey V. Ushakov, Zlata V. Pchelkina +3

By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo(AsO), a honeycomb mater…