Results 71 to 80 of about 978,564 (238)

Electric field gradients from first-principles and point-ion calculations

, 2001
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the reliability of point-ion
Claxton, T. A., Meier, P. F., Stoll, E. P.   +2 more
core   +1 more source

Using First-Principles Calculation Packages

Hyomen Kagaku, 2007
In order to help those who want to learn first-principles calculations, specification requirements for a computing machine will be shown and a few of first-principles calculation packages will be introduced.
openaire   +2 more sources

Surface-Dependent Isotopic Adsorption of CO on α-Al₂O₃: Role of Weak Interactions and Zero-Point Energy

Molecules
Carbon isotopes, particularly 13C, are critical for applications in food authentication, biomedical diagnostics, and metabolic research; however, their efficient separation remains challenging due to their low natural abundance.
Qun Yang, Xiyue Cheng, Qian Xu, Shuiquan Deng   +3 more
doaj   +1 more source

First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3

, 2003
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities.
Burton, E. P., Cockayne, E., Prosandeev, S. A.   +2 more
core   +1 more source

The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium

Nuclear Materials and Energy
Using first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li).
Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu   +5 more
doaj   +1 more source

DNA-psoralen: single-molecule experiments and first principles calculations

, 2010
The authors measure the persistence and contour lengths of DNA-psoralen complexes, as a function of psoralen concentration, for intercalated and crosslinked complexes. In both cases, the persistence length monotonically increases until a certain critical
Alexandre, S. S., Lúcio, A. D., Mesquita, O. N., Nunes, R. W., Rocha, M. S.   +4 more
core   +1 more source

Unraveling the adsorption and diffusion behavior of H and O atoms at Zr(0001) surface doped with a Nb/Sn atom: A first-principles study

Heliyon
With the formation of a surface oxide or hydride layer of the zirconium alloy, the ductility of the nuclear rod decreases obviously. Thus, it is significant to develop a deeply understanding of this process, which may assist in future corrosion and ...
Rongjian Pan, Aitao Tang, Jiantao Qin, Qingqing Wang, Lu Wu   +4 more
doaj   +1 more source

Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

, 2004
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3.
D. Baldomir, H. Taguchi, J. E. Arias, K. Schwarz, M. Iglesias, P. Blaha, P. Blaha, V. Pardo   +7 more
core   +1 more source

Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations

, 2008
We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11.
H. M. Alyahyaei, P. Blaha, R. A. Jishi, R. F. W. Bader   +3 more
core   +1 more source

Intrinsic Defects in LiMn2O4: First-Principles Calculations

ACS Omega, 2021
Xu Li, Jianchuan Wang, Shiwei Zhang, Lixian Sun, Weibin Zhang, Feng Dang, Hans J. Seifert, Yong Du   +7 more
doaj   +1 more source