First-principles periodic calculation of four-body spin terms in high-Tc Cuprate superconductors

A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many body terms of extended spin Hamiltonians from periodic first-principle calculations. Estimates of these terms for La2CuO4, the paradigm of high-Tc superconductor parent compounds, and for the SrCu2O3 ladder compound are reported. For La2CuO4, present results support experimental evidence by Toader et al. [Phys. Rev. Lett. 94, 197202 (2005)]. For SrCu2O3 even larger four-body spin amplitudes are found together with Jl/Jr=1 and non-negligible ferromagnetic interladder exchange.

Towards and ab initio description of magnetism in ionic solids

The physical contributions to the KNiF3 magnetic exchange coupling integral have been obtained from specially designed ab initio cluster model calculations. Three important mechanisms have been identified. These are the delocalization of the magnetic orbitals into the anion p band, the variational contribution of the second-order interactions, and the many-body terms hidden in the two-body operator and the Heisenberg Hamiltonian.

Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4s

The origin of magnetic coupling in KNiF3 and K2 NiF4 is studied by means of an ab initio cluster model approach. By a detailed study of the mapping between eigenstates of the exact nonrelativistic and spin model Hamiltonians it is possible to obtain the magnetic coupling constant J and to compare ab initio cluster-model values with those resulting from ab initio periodic Hartree-Fock calculations. This comparison shows that J is strongly determined by two-body interactions; this is a surprising and unexpected result. The importance of the ligands surrounding the basic metal-ligand-metal interacting unit is reexamined by using two different partitions and the constrained space orbital variation method of analysis. This decomposition enables us to show that this effect is basically environmental. Finally, dynamical electronic correlation effects have found to be critical in determining the final value of the magnetic coupling constant.

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Antiferromagnetic exchange interactions from hybrid density functional theory

A hybrid theory which combines the full nonlocal ¿exact¿ exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La2CuO4.

High-Temperature magnetic ordering in a new organic magnet

Magnetization, heat capacity, and neutron diffraction experiments on the beta-phase of the dithiadiazolyl radical, p-NC.C6F4.CNSSN., provide conclusive evidence that this system exhibits noncollinear antiferromagnetism at 35.5 K, an unprecedented temperature for an organic radical. On the basis of magnetization and powder neutron diffraction results, coupled with theoretical calculations of the spin distribution within the molecule, a magnetic structure for this compound is proposed in which the interactions propagate through S . . .N contacts.

Long-range ferromagnetic dipolar ordering of high-spin molecular clusters

We report the first example of a transition to long-range magnetic order in a purely dipolarly interacting molecular magnet. For the magnetic cluster compound Mn6O4Br4(Et2dbm)6, the anisotropy experienced by the total spin S=12 of each cluster is so small that spin-lattice relaxation remains fast down to the lowest temperatures, thus enabling dipolar order to occur within experimental times at Tc=0.16 K. In high magnetic fields, the relaxation rate becomes drastically reduced and the interplay between nuclear- and electron-spin lattice relaxation is revealed.

La pintura mural romànica: estudi de la tècnica i anàlisi dels materials

Els objectius de partida d’aquesta recerca han estat l’estudi de les tècniques i dels materials dela pintura mural medieval a Catalunya, tot i establint paraŀlelismes amb el coneixement que ensaporten els tractats tècnics d’època medieval. S’ha revisat també l’estat actual del coneixement sobre les tècniques d’alguns conjunts de pintura mural aragonesos i d’àmbit europeu.

MEPDG Work Plan Task No. 5: Characterization of Unbound Materials (Soils/Aggregates) for Mechanistic-Empirical Pavement Design Guide, 2009

The resilient modulus (MR) input parameters in the Mechanistic-Empirical Pavement Design Guide (MEPDG) program have a significant effect on the projected pavement performance. The MEPDG program uses three different levels of inputs depending on the desired level of accuracy. The primary objective of this research was to develop a laboratory testing program utilizing the Iowa DOT servo-hydraulic machine system for evaluating typical Iowa unbound materials and to establish a database of input values for MEPDG analysis. This was achieved by carrying out a detailed laboratory testing program designed in accordance with the AASHTO T307 resilient modulus test protocol using common Iowa unbound materials. The program included laboratory tests to characterize basic physical properties of the unbound materials, specimen preparation and repeated load triaxial tests to determine the resilient modulus. The MEPDG resilient modulus input parameter library for Iowa typical unbound pavement materials was established from the repeated load triaxial MR test results. This library includes the non-linear, stress-dependent resilient modulus model coefficients values for level 1 analysis, the unbound material properties values correlated to resilient modulus for level 2 analysis, and the typical resilient modulus values for level 3 analysis. The resilient modulus input parameters library can be utilized when designing low volume roads in the absence of any basic soil testing. Based on the results of this study, the use of level 2 analysis for MEPDG resilient modulus input is recommended since the repeated load triaxial test for level 1 analysis is complicated, time consuming, expensive, and requires sophisticated equipment and skilled operators.

Un conjunt de materials d'època tardo-republicana de la ciutat romana de Pollentia (Alcúdia, Mallorca)

El pou D 18, situat a la part sud-oest de la zona coneguda del forum de Pollentia, fou amortitzat en el segon quart del segle 1 a.C. EIs materials que formaven part del farciment constitueixen un conjunt tancat representatiu sobretot deIs tipus ceramics locals i d'importació utilitzats en aquesta epoca. El volum principal d'importacions correspon als productes italics, seguits a gran distancia pels materials púnics, iberics i egeus.

Materials lítics prehistòrics de la Cerdanya

Mitjançant la intervenció d'Oriol Mercadal, responsable del Museu Cerda de Puigcerda, han arribat a les nostres mans tres eines lítiques treballades per 1'home, procedents d'un jaciment cereta. La nostra intenció és tan soIs publicar els materials i reflexionar arran de la possible cronologia d'aquestes eines per paral-lels amb altres materials semblants i propers geograficament parlant.

Arquitectura domèstica al Bronze Final i Primera Edat del Ferro a Catalunya: habitacions construïdes amb materials duradors: estat de la qüestió

El present treball es proposa l'estudi fonnal de I'habitat construtt amb materials duradors a Catalunya durant el Bronze Final i la Primera Edat del Ferro, i se centra en l'aninisi dels materials i tecniques de construcció emprats, així com en l' estructura de la casa (planta, dimensions, superfície). Els elements definidors d'aquests habitacles en els períodes estudiats consisteixen en l'ús sistematic de la pedra i la terra com a materials de construcció i la disposició d'habitacions de planta rectangular compartint parets mitgeres, amb poca compartimentació interna i pocs agenc¡:aments al seu interior (llar, forn, banquetes). Les dimensions maximes d'aquestes habitacions no superen, per nonna general, els 20 metres quadrats. La unifonnitat d'aquestes construccions, unida a la poca compartimentació de l'espai, suggereix que ens trobem davant una arquitectura poc especialitzada, que podria correspondre a una societat amb una organització socio-política poc complexa.

Estudi dels materials dipositats en el Museu d"Arqueologia de Catalunya del jaciment ibèric del Castellot de la Roca Roja (Benifallet, Baix Ebre)

El jaciment del Castellot de la Roca Roja (Benifallet, Baix Ebre) es localitza a la riba esquerra del riu Ebre, sobre una formac ió rocallosa de relleus molt abruptes, només accessible per I' extrem septentrional, on es va construir un fossat i una muralla de doble parament que s'adossa a una torre quadranguiar. Sens dubte, la se va posició és immillorable per tal d'exercir el control del pas pel riu.

Les pintures murals de la basílica de "Es Cap des Port" (Fornells, Menorca): materials i tècniques

El present treball ofereix una revisió de les pintures murals de la basílica de «Es Cap des Port» (Fornells, Menorca), així com un estudi de caracterització arqueometrica deIs materials i tecniques per microscopia optica, tant amb lupa binocular com amb micro scopi petrografic mitjanliant ¡¡lmina prima, difracció de raigs X i microscopia electronica de rastreig. Els resultats han permes identificar els pigments emprats, així com la seva tecnica d'aplicació. Igua!ment, han permes caracteritzar els morters i han desvelat l' existencia de dos tipus diferents de suporto Malgrat aquestes diferencies en els morters, els pigments són sempre els mateixos per a tots els conjunts pictorics caracteritzats.