294 citations · 1.1k across the 27 of their papers we have counts for
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Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Magnetic phase diagram of the triangular antiferromagnetic mixed system
Natalija van Well, Oksana Zaharko, Bernard Delley +4
The novel magnetic phase diagram of the mixed system is established by means of single crystal neutron diffraction in the lowest temperature region and zero ma…
Interplay between structure and magnetism in the low-dimensional spin system
Natalija van Well, Michael Bolte, Bernard Delley +6
Materials based on a crown ether complex together with magnetic ions, especially Cu(II), can be used to synthesize new low dimesional quantum spin systems. We have prepared the new…
Surface aligned magnetic moments and hysteresis of an endohedral single-molecule magnet on a metal
Rasmus Westerström, Anne-Christine Uldry, Roland Stania +10
The interaction between the endohedral unit in the single-molecule magnet DyScN@C and a rhodium (111) substrate leads to alignment of the Dy 4 orbitals. The resulting…
CHx adsorption (x=1-4) and thermodynamic stability on CeO2(111) surface: A first-principles investigation
Marco Fronzi, Simone Piccinin, Bernard Delley +2
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface…
Evolution of the interfacial structure of LaAlO3 on SrTiO3
S. A. Pauli, S. J. Leake, B. Delley +7
The evolution of the atomic structure of LaAlO3 grown on SrTiO3 was investigated using surface x-ray diffraction in conjunction with model-independent, phase-retrieval algorithms b…