The anisotropy of the internal magnetic field on the central ion is capable of imposing great impact on the quantum tunneling of magnetization of Kramers single-ion magnets

Abstract

A theoretical method, taking into account the anisotropy of the internal magnetic field (B⃑int), is proposed to predict the rate of quantum tunneling of magnetization (QTM), i.e., τQTM−1, for Kramers single-ion magnets (SIMs).

The coexistence of longτQTMand highUeffas a concise criterion for a good single-molecule magnet: a theoretical case study of square antiprism dysprosium single-ion magnets

“…As the microscopic process underlying SMM, magnetic relaxation means the recovery of the system from an initial state possessing magnetization -M back to a final state which has no -M under zero magnetic field -B. [2][3][4][5][6][7][8][9]36,37 In principle, it is more appropriate to term the field interacting with -M magnetic induction or magnetic flux density. 79 Thus, we use the symbol -B of magnetic induction to refer to the ''magnetic field'' interacting with -M in this work.…”

“…Single molecule magnets (SMM) are molecule-based systems which can behave as a tiny magnet mainly because of them being at the level of one molecule. [1][2][3][4][5][6][7][8][9][10] SMMs have long been proposed as promising candidates for materials for the ultrahigh-density storage of information due to the molecular dimension. [2][3][4][5]8 This dimension obeys the rules of quantum mechanics and manifests phenomena such as tunnelling, 11 coherence and entanglement, which are of interest in quantum information science.…”

“…These existing problems emphasize the importance of a comprehensive understanding of the microscopic process underlying SMM behaviour, i.e., magnetic relaxation. [2][3][4][5][6][7][8][9]36,37 Nowadays, theoretical study is important to this understanding and its value has been widely acknowledged. [2][3][4][38][39][40][41][42][43] As a representative type of theoretical study, multi-configurational ab initio calculations are capable of providing important information on SMMs, e.g., spin Hamiltonian parameters, via the accurate description of the electronic structure of the system.…”

“…3,10,[38][39][40][41]43,48,49,[51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66] One recent area of theoretical progress is the reliable prediction of some key parameters of the magnetic relaxation of SMMs based on ab initio calculations. 7,9,[67][68][69] Thus, the direct comparison between theoretical predictions and experimental results becomes feasible for SMMs. 7,9,67,68 Consequently, a more concrete foundation for the theoretical study of SMMs could be built by this progress, 7 especially for the purely theoretical design of new SMMs.…”

“…7,9,[67][68][69] Thus, the direct comparison between theoretical predictions and experimental results becomes feasible for SMMs. 7,9,67,68 Consequently, a more concrete foundation for the theoretical study of SMMs could be built by this progress, 7 especially for the purely theoretical design of new SMMs. 69,70 The first reported Ln-SIM had the coordination geometry of square antiprism (SAP).…”