Results 151 to 160 of about 15,563,102 (204)

The Influence of Mg Doping in α-Al₂O₃ Crystals Investigated with First-Principles Calculations and Experiment. [PDF]

Materials (Basel)
Zeng Y, Fan H, Guo H, Tang K, Wang Z, Zhang S, Zhou M, Fu L, Feng H.   +8 more
europepmc   +1 more source

Elastic Constants of Few-Layer α‑Sb₂O₃ from First-Principles Calculations: Insights into Mechanical Properties. [PDF]

ACS Omega
Kang YL, Li ZY, Wang SH, Yang YH, Hou KX, Jin CD, Wang RN, Shi XQ, Wang JL, Gong PL.   +9 more
europepmc   +1 more source

The quantum anomalous Hall effect in two-dimensional hexagonal monolayers studied by first-principles calculations. [PDF]

iScience
Zhang L, Chen H, Ren J, Yuan X.
europepmc   +1 more source

First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q₃GaBr₆ (Q = Na and K) for next-generation lead-free solar cells. [PDF]

RSC Adv
Rafiu R, Hasan MS, Rahman MA, Apon IA, Kriaa K, Benghanem M, AlFaify S, Elboughdiri N.   +7 more
europepmc   +1 more source

Feature-rich fundamental properties of hydrogen-adsorbed armchair graphene nanoribbons: insights from first-principles calculations. [PDF]

RSC Adv
Hoat DM, Vo KD, Tran NTT, Ho QD, Dang MT, Huy HA, Nhan DT, Nguyen DK.   +7 more
europepmc   +1 more source

First-Principles Calculations of the Mechanical Properties of Doped Cu₃P Alloys. [PDF]

Materials (Basel)
Ma X, Cheng F, Huang W, He L, Ye Z, Yu S, Hu L, Yu D, Shen H.   +8 more
europepmc   +1 more source

First principles phonon calculations in materials science [PDF]

Scripta Materialia, 2015
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source
Togo Atsushi
exaly   +2 more sources

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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 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
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