𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Magnetic properties of PrRhIn5—Experimental study and ab initio calculations

✍ Scribed by K. Uhlířová; M. Diviš; V. Sechovský

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
439 KB
Volume
403
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

✦ Synopsis

The magnetization (magnetic susceptibility), specific heat and electrical resistivity of a PrRhIn 5 single crystal were studied. Van Vleck-type paramagnetic behavior and strong magnetocrystalline anisotropy were observed, which is attributed to a strong crystal-field effect on the Pr 3+ ion. A crystal-field effect on the electrical resistivity was observed as well. We focused on the measurement of the specific heat down to low temperatures (down to 0.4 K) in different magnetic fields. Indications of a field-induced transition to the quadrupolar ordered state below 0.4 K were found in the specific-heat data in magnetic fields. First-principles calculations based on density functional theory of the electronic structure and crystal-field interaction were performed in order to better understand the experimental findings.

📜 SIMILAR VOLUMES

Ab initio Calculations of 119Sn Magnetic
Ab initio Calculations of 119Sn Magnetic Shielding
✍ Angel C. de Dios 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 488 KB 👁 2 views

Ab initiu methods are now known to reproduce satisfactorily the nuclear magnetic shielding for various first-and second-row nuclei. In this paper, calculated values for the '19Sn shielding in SnH,, Sn(CH,), and SnCI, are presented and compared with the recently established absolute shielding scale.

Structural Aspects of Cyclopropyl Homoco
Structural Aspects of Cyclopropyl Homoconjugation: Experimental Studies and Ab Initio Calculations
✍ Haumann, Thomas ;Benet-Buchholz, Jordi ;Klärner, Frank-Gerrit ;Boese, Roland 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 759 KB

## Abstract Low‐temperature crystal structural studies of a series of saturated and unsaturated bicyclo[2.2.1]heptadiene, heptene and heptane compounds with 7‐spirocyclopropyl substitution reveal significant differences in the bond lengths of the three‐membered rings and in the CC single bonds of

Structural Aspects of Cyclopropyl Conjug
Structural Aspects of Cyclopropyl Conjugation: Experimental Studies and Ab Initio Calculations
✍ Haumann, Thomas ;Boese, Roland ;Kozhushkov, Sergei I. ;Rauch, Karsten ;de Meijer 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 821 KB

## Abstract Low temperature crystal structural studies of small cyclopropyl‐conjugated unsaturated hydrocarbons reveal significant differences in bond lengths between carbon atoms mainly within the three‐membered rings but also for adjacent CC single bonds. The strongest influence of conjugation w

Ab initio calculation of magnetic proper
Ab initio calculation of magnetic properties by the “direct” IGLO method
✍ Ulrich Meier; Christoph Van Wüllen; Michael Schindler 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 807 KB

A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of