Results 241 to 250 of about 958,961 (292)

Tailoring structural and optical properties of ZnO system through elemental Mn Doping through First-principles calculations. [PDF]

Heliyon
Alias Osama RA, Samad SA, Saher S, Rafique M, Cheung R.   +4 more
europepmc   +1 more source

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations. [PDF]

Molecules
Zhou Y, Lv H, Chen T, Tong S, Zhang Y, Wang B, Tan J, Chen X, Pan F.   +8 more
europepmc   +1 more source

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations. [PDF]

RSC Adv
Alaarage WK, Abo Nasria AH, Hussein TA, Abbood HI.   +3 more
europepmc   +1 more source

First-principles calculations to investigate the impact of fluorine doping on electrochemical properties of Li-rich Li₂MnO₃ layered cathode materials. [PDF]

RSC Adv
Zeng XM, Liu J, Su JB, Wang FH, Li YB, Zhan CJ, Liu M, Wu RS, Hu JP, Zheng F.   +9 more
europepmc   +1 more source

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The First-Principles Calculations On The CuI Compound

AIP Conference Proceedings, 2007
The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock‐salt (B1) structures.
Yüce, G., Çolakoğlu, Kemal, Deligöz, Engin, Çiftçi, Y.Ö.   +3 more
openaire   +2 more sources

First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
openaire   +2 more sources

First-principles calculations of hyperfine parameters

Physical Review B, 1993
Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared.
, Van de Walle CG, , Blöchl
openaire   +2 more sources

First principles calculations for defects in U

Journal of Physics: Condensed Matter, 2010
Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance ...
B, Beeler, B, Good, S, Rashkeev, C, Deo, M, Baskes, M, Okuniewski   +5 more
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First-Principle Calculations of Large Fullerenes

Journal of Chemical Theory and Computation, 2008
State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. For the calculations all-electron basis sets were employed.
Patrizia, Calaminici, Gerald, Geudtner, Andreas M, Köster   +2 more
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First-Principles Calculation of Stress

Physical Review Letters, 1983
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon.
O. H. Nielsen, Richard M. Martin
openaire   +1 more source