Results 61 to 70 of about 978,564 (238)

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations

, 2016
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a
Shinde, Ravindra, Tayade, Meenakshi
core   +2 more sources

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

Elastic properties of superconducting MAX phases from first principles calculations

, 2010
Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized lattice parameters,
Akimitsu, Bai, Barsoum, Born, Bortolozo, Bortolozo, Bortolozo, Bouhemadou, Bray, Cover, Eklund, Haines, Hill, Isaev, Ivanovskii, Ivanovskii, Kanoun, Kanoun, Kresse, Kresse, Lofland, Luongo, Mazumdar, Perdew, Pugh, Ravindran, Reuss, Sakamaki, Shein, Shein, Shein, Shein, Sun, Toth, Tvergaard, Vinod, Voigt, Wang, Wu   +38 more
core   +1 more source

Physical properties of thermoelectric zinc antimonide using first-principles calculations

, 2012
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound.
A. Abouzeid, B. N. Gritsyuk, C. Kittel, G. N. Danilenko, H. Ledbetter, H. Ledbetter, I. V. Dakhovskii, J. Lemaitre, Jean-Claude Tédenac, K. M. Mamedova, K. Parlinski, Kinga Niedziolka, P. H. M. Böttger, Philippe Jund, Romain Viennois, S. F. Pugh, T. A. Stolyarova, V. A. Goncharuk, V. A. Goncharuk, V. K. Zaitsev, V. N. Balazyuk, Xiaoma Tao   +21 more
core   +4 more sources

Crystals from metallic clusters: A first-principles calculation [PDF]

Physical Review B, 1993
The interactions of the ``magic'' ${\mathrm{Al}}_{12}$Si clusters are studied by first-principles electron-structure calculations. It is shown that clusters arranged into the fcc lattice do not conserve their separated-cluster icosahedral structure but coalesce to form a close-packed metal.
Seitsonen, A. P., Puska, M. J., Alatalo, M., Nieminen, R. M., Milman, V., Payne, M. C.   +5 more
openaire   +3 more sources

Lattice dynamics, elastic, magnetic, thermodynamic and thermoelectric properties of the two-dimensional semiconductors MPSe3 (M = Cd, Fe and NI): a first-principles study

Materials Research Express, 2022
Adopting Density Functional Theory (DFT) with Hubbard U correction implemented in Quantum Espresso, we have performed a comprehensive first-principles study of MPSe _3 (M = Cd. Fe and Ni) monolayers.
A A Musari, Peter Kratzer
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

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