Related papers: NMR experiments and electronic structure calculati…

Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…

The proton-rich nucleus $^{23}$Al has a ground state just 123 keV below the proton drip-line, and as a result comparatively little is known experimentally about its properties, as with many such nuclei. Theoretical investigations have…

Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…

In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…

In this study we present an alternative approach to separating contributions to the NMR shift originating from the Knight shift and chemical shielding by a combination of experimental solid-state NMR results and ab initio calculations. The…

The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute solid state NMR parameters for $^{27}Al$ in the $\alpha$,…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…

We investigate the low temperature structural and electronic properties of the type-I clathrate Eu8Ga16Ge30 under pressure using x-ray powder diffraction (XRD), x-ray absorption near-edge structure (XANES) and x-ray magnetic circular…

We report the first measurement of the parity-violating elastic electron scattering asymmetry on 27Al. The 27Al elastic asymmetry is A_PV = 2.16 +- 0.11 (stat) +- 0.16 (syst) ppm, and was measured at <Q^2> =0.02357 +- 0.0001 GeV^2,…

We report $^{31}$P and $^{29}$Si NMR in single crystals of URu$_2$Si$_{2-x}$P$_x$ for $x=0.09$ and $x=0.33$. The spectra in the $x=0.33$ sample are consistent with a homogenous commensurate antiferromagnetic phase below $T_N \sim 37$ K. The…

Altermagnets exhibit spin-split electronic bands like ferromagnets, yet they are magnetically compensated like collinear antiferromagnets. Altermagnets thus combine the benefits of ferromagnets and antiferromagnets, opening routes to…

On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…

Recent measurement of the parity-violating (PV) asymmetry in the elastic electron scattering on $^{27}$Al target evokes the interest in the distribution of the neutron in the nucleus. In this work, we calculate the neutron skin thickness…

We report the results of 27Al-NMR measurements on a single crystal of PrTi2Al20. This compound shows a phase transition near 2 K associated with the quadrupole degree of freedom of Pr ions, for which the ground state of the crystalline…

The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…

The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An ensemble of low-energy configurations,…

Co and Na NMR are used to probe the local susceptibility and charge state of the two Co sites of the Na-ordered orthorhombic Na0.5CoO2. Above T_N=86K, both sites display a similar T-dependence of the spin shift, suggesting that there is no…

The spectrum of 12Be exhibits exotic features, e.g., an intruder ground state and shape coexistence, normally associated with the breakdown of a shell closure. While previous phenomenological treatments indicated the ground state has…

We present new data on electron scattering from a range of nuclei taken in Hall C at Jefferson Lab. For heavy nuclei, we observe a rapid falloff in the cross section for $x>1$, which is sensitive to short range contributions to the nuclear…

Recent nuclear magnetic resonance studies [A. Pustogow {\it et al.}, arXiv:1904.00047] have challenged the prevalent chiral triplet pairing scenario proposed for Sr$_2$RuO$_4$. To provide guidance from microscopic theory as to which other…