相关论文: Study of anharmonicity in Zirconium Hydrides using…
The lattice dynamics of the metallic tin {\beta} and {\gamma} polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the…
Recent HST/GHRS observations of the z = 0.7010 absorber toward the QSO 1718+4807 (selected because of apparently ideal characteristics for measuring D/H) yield a D/H significantly higher D/H than some recent high-redshift measurements. Our…
R-function theory of Thomas used in study of inelastic scattering of neutrons to a definite state. Onset of fluctuations, effects of randomness of phases of interfering amplitudes, and variations in statistical distributions of neutron…
Scattering by magnetic impurities is known to destroy coherence of electron motion in metals and semiconductors. We investigate the decoherence introduced in a single act of electron scattering by a magnetic impurity in a quantum Hall…
We present a phenomenological analysis of the cos-phi and cos-2phi asymmetries in unpolarized semi-inclusive deep inelastic scattering, based on the recent multidimensional data released by the COMPASS and HERMES Collaborations. In the TMD…
We discuss a hybrid model of the proton and neutron inelastic structure functions which incorporates both the partonic and the nucleon resonance structures and applicable in a wide region of the invariant mass $W$ of produced hadronic…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Magnesium hydride (MgH$_2$) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy…
First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT)…
Transition metal pentatelluride ZrTe5 is a versatile material in condensed-matter physics and has been intensively studied since the 1980s. The most fascinating feature of ZrTe5 is that it is a 3D Dirac semimetal which has linear energy…
We consider the most accurate tests of bound state QED theory of the hyperfine splitting in two-body atoms related to the HFS interval of the 1s state in muonium and positronium and the 2s state in hydrogen, deuterium and the helium-3 ion.…
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…
In this thesis, I discuss several basic science studies in the field of energy materials using neutron scattering as a probe for the lattice dynamics. To enable understanding of neutron scattering spectra, I also use computational and…
In this thesis concrete quantum systems are investigated in the framework of the environment induced decoherence. The focus is on the dynamics of highly nonclassical quantum states, the Wigner function of which are negative over some…
Azimuthal and single spin asymmetries play a crucial role in the study of the spin structure of hadrons in terms of their elementary constituents. Exploiting them to uncover information over subtle distribution and fragmentation functions,…
Inelastic and elastic neutron scattering have been used to study a single crystal of the Ni$_{54}$Mn$_{23}$Al$_{23}$ Heusler alloy over a broad temperature range. The paper reports the first experimental determination of the low-lying…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
The local crystal structures of many perovskite-structured materials deviate from the average space group symmetry. We demonstrate, from lattice-dynamics calculations based on quantum chemical force constants, that all the caesium-lead and…
We discuss the features of instabilities in asymmetric nuclear matter, in particular the relation between the nature of fluctuations, the types of instabilities and the properties of the interaction. We show a chemical instability appears…