Bruguiera Species in Hawai'i: Systematic Considerations and Ecological Implications

At least two mangrove tree species in the genus Bruguiera were introduced into Hawai'i from the Philippines in 1922. The two are described in the most current manual on the flora of Hawai'i as B. gymnorrhiza (L.) Lamk. and B. parviflora (Roxb.) W. & A. ex. Griff. There has, however, been some confusion since its introduction as to the identity of what is currently known as B. gymnorrhiza. Early Hawaiian flora manuals (1948 and earlier) and ecological research reports up until at least 1972 referred to the species as B. sexangula (Lour.) Poir. Flora manuals published after 1948 and recent ecological papers describe the species as B. gymnorrhiza. The reason for the change appears to have been based strictly on an assessment of flower color. In this study we collected specimens of Bruguiera from Hawai'i and known samples of B. sexangula, B. gymnorrhiza, and B. exaristata C. G. Rogers from Australia or Micronesia. Based on a multivariate comparison of flower and hypocotyl morphology of this material, an assessment of other diagnostic attributes, and amplified fragment length polymorphism (AFLP) mapping, we conclude that the primary, and perhaps only, Bruguiera species present in Hawai'i is B. sexangula. We argue that the current distribution of Bruguiera in Hawai'i fits the pattern that might be expected of B. sexangula, which is less salt tolerant than B. gymnorrhiza. We also conclude that sufficient regional variation occurs to warrant morphological and genetic comparisons of the three species across their whole geographic range

Realistic first-principles calculations of the magnetocaloric effect : applications to hcp Gd

We present an efficient computational approach to evaluate field-dependent entropy of magnetocaloric materials from ab-initio methods. The temperature dependence is reported for the entropy change, specific heat and magnetization for hcp Gd. To obtain optimal accuracy in the calculations, a mixed-scheme for magnetic Monte Carlo simulations is proposed and found to be superior to using pure quantum or classic statistics. It is demonstrated that lattice and magnetic contributions play a role in the entropy change and that the dominating contribution comes from the magnetic contribution. The total calculated entropy change agrees with measurements at room temperature. IMPACT STATEMENT Demonstration of the accuracy of ab-initio theory, coupled to statistical methods, for accurate calculations of the total entropy variation associated with the magnetic transition of Gd. Reproduction of experimental data of entropy change

High-throughput and data-mining approach to predict new rare-earth free permanent magnets

We present an application of a high-throughput search of new rare-earth free permanent magnets focusing on 3d-5d transition metal compounds. The search involved a part of the Inorganic Crystal Structure Database, together with tailored search criteria and electronic structure calculations of magnetic properties. Our results suggest that it is possible to find candidates for rare-earth free permanent magnets using a data-mining/datafiltering approach. The most promising candidates identified here are Pt2FeNi, Pt2FeCu, and W2FeB2. We suggest these materials to be a good platform for further investigations in the search of novel rare-earth free permanent magnets

Combining electronic structure and many-body theory with large databases : A method for predicting the nature of 4 f states in Ce compounds

Recent progress in materials informatics has opened up the possibility of a new approach to accessing properties of materials in which one assays the aggregate properties of a large set of materials within the same class in addition to a detailed investigation of each compound in that class. Here we present a large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4f-hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4f states and their interrelation with the measured Kondo energy in these compounds. The hybridization function has been analyzed for more than 350 data sets (being part of the IMS database) of cubic Ce compounds using electronic structure theory that relies on a full-potential approach. We demonstrate that the strength of the hybridization function, evaluated in this way, allows us to draw precise conclusions about the degree of localization of the 4f states in these compounds. The theoretical results are entirely consistent with all experimental information, relevant to the degree of 4f localization for all investigated materials. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. The calculated hybridization functions, together with the corresponding density of states, reproduce the expected exponential behavior of the observed Kondo temperatures and prove a consistent trend in real materials. This trend allows us to predict which systems may be correctly identified as Kondo systems. A strong anticorrelation between the size of the hybridization function and the volume of the systems has been observed. The information entropy for this set of systems is about 0.42. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends. This predictive power can be used to design new materials with desired properties. The applicability of this approach for other correlated electron systems is discussed