5 papers
Two topological phases in exchange alternating spin-1 nanographene chains
João C. G. Henriques, Yelko del Castillo, Ricardo Segundo +2
Magnetic nanographenes are emerging as versatile building blocks for artificial spin lattices, enabling the exploration of flagship one-dimensional quantum-magnetism models with un…
Prediction of room-temperature two-dimensional -electron half-metallic ferrimagnets
J. Phillips, J. C. G. Henriques, J. Fernández-Rossier +1
We propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic mom…
First-order phase transition driven by competing charge-order fluctuations in 1T'-TaTe
S. K. Mahatha, A. Kar, J. Corral-Sertal +20
First-order phase transitions, characterized by a discontinuous change in the order parameter, are intriguing phenomena in condensed matter physics. However, the underlying, materi…
Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
Justin T. Phillips, Lauren N. Koulias, Stephen H. Yuwono +1
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-t…
Magnetoelastic coupling in intercalated transition metal dichalcogenides
A. Kar, R. Basak, Xue Li +27
The large van der Waals gap in transition metal dichalcogenides (TMDs) offers an avenue to host external metal atoms that modify the ground state of these 2D materials. Here, we ex…