Results 51 to 60 of about 15,563,102 (204)

The earth’s core: an approach from first principles [PDF]

, 2004
The Earth’s core is largely composed of iron (Fe), alloyed with less dense elements such as sulphur, silicon and/or oxygen. The phase relations and physical properties of both solid and liquid Fe-alloys are therefore of great geophysical importance. As
Gillan, M.J., Vočadlo, L., L. Vočadlo, M. J. Gillan, G. David Price, G. D. Price, D. Alfè, Price, G.D., Alfè, D.   +8 more
core  

First-principles calculations of quantum transitions at local centers

Optical Materials: X, 2020
Fundamental quantum transitions at local centers are the basis for numerous technologies, including LED, laser, photodetection, and quantum computing.
Mao-Hua Du, Fernando A. Reboredo
doaj   +1 more source

Characterization of platinum nitride from first-principles calculations [PDF]

Journal of Physics: Condensed Matter, 2009
We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations within the density functional theory. The equilibrium structural parameters and bulk moduli are computed within both the local density
Yildiz, A., Akinci Ü., Gülseren O., Sökmen I.   +3 more
openaire   +6 more sources

First-principles electronic-band calculations on organic conductors

Science and Technology of Advanced Materials, 2009
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical ...
Shoji Ishibashi
doaj  

Linear and nonlinear Edelstein effects in chiral topological semimetals

Materials Today Quantum
Recently, there has been growing interest in achieving on-demand control of magnetism through electrical and optical means. In this work, we provide first-principles predictions for the linear and nonlinear Edelstein effects (LEE and NLEE) in the chiral ...
Haowei Xu, Ju Li
doaj   +1 more source

First-principles study of strain effects on hydrogen trapping at vacancy clusters in BCC iron

Journal of Materials Research and Technology
Vacancies, as typical hydrogen traps, play a critically important but poorly understood role in the hydrogen-induced failure of body-centered cubic (BCC) iron.
Kai Xia, Lin Cheng, Zemin Xu, Hengfu Lin, Kaiming Wu   +4 more
doaj   +1 more source

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 principle calculations of Pressure driven Insulator to Mental Transition in SrMnSB2

, 2011
1
심지훈, FarhanMuhammad Ars
core  

First-Principles Study of O₂ Dissociative Adsorption on Cu-, Pt-, and Pd-Doped Ag(111) Surfaces

Crystals
The dissociative adsorption of O2 strongly depends on the activity of CO oxidation electrocatalysts. Using first-principles calculations, we investigated O2 dissociative adsorption on Cu-, Pt-, and Pd-doped Ag(111) surfaces.
Huaizhang Gu, Haifeng Yin, Yan Lei, Run Zhao, Wen Yang, Ranyin Fu   +5 more
doaj   +1 more source

Thermoelectric properties of MoC monolayers from first-principles calculations

AIP Advances, 2020
The thermoelectric properties of molybdenum monocarbide (MoC) monolayers, a new 2D material, are calculated from first-principles calculations using Boltzmann transport theory.
Yan Wang, Yu Zhou, Xiao-Ping Liu, Zhao-Yi Zeng, Cui-E. Hu, Xiang-Rong Chen   +5 more
doaj   +1 more source