Results 31 to 40 of about 15,563,102 (204)

The Thermophysical Properties of TcO₂

Crystals
Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes.
Hong Zhong, Jason Lonergan, John S. McCloy, Scott P. Beckman   +3 more
doaj   +1 more source

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

Order-N first-principles calculations with the CONQUEST code

, 2007
We summarize the principles underlying the conquest code for first-principles modeling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined.
Bowler, David, Sánchez Torralba, Antonio, Miyazaki, Tsuyoshi, Gillan, Michael   +3 more
core   +1 more source

First-principles Calculations of TlCdF3 Compound under Pressure

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory (DFT).
Belgin Koçak, Yasemin Çiftci
doaj   +1 more source

First-principles calculations of Fe on GaAs(100) [PDF]

Physical Review B, 2003
9 pages, 14 figures, submitted to ...
Mirbt, S., Sanyal, B., Isheden, C., Johansson, B.   +3 more
openaire   +2 more sources

First-Principles Calculations for Insulators at Constant Polarization [PDF]

Physical Review Letters, 2006
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [Phys. Rev. B 66, 104108 (2002)], who designed an approximate method to tackle the same problem, such an approach allows one to map out the energy landscape as a function of polarization ...
Oswaldo, Diéguez, David, Vanderbilt
openaire   +2 more sources

Theoretical Study on the Dynamical Stability, Chemical Bonding, and Electronic Properties of LaBH8 and LaBeH8 Under Pressure

Advanced Physics Research
LaBH8 and LaBeH8, as typical Fm‐3m XYH8‐type hydrides, are predicted with outstanding superconductivity below megabar pressure. Notably, LaBeH8 has been successfully synthesized with the predicted XYH8‐type structure and measured to have a critical ...
Xiaokuan Hao, Xudong Wei, Xiaoxu Song, Jingyu Niu, Cheng Lu, Lin Wang, Guoying Gao, Yongjun Tian   +7 more
doaj   +1 more source

The physical properties of Sc2PbC: A first-principles calculations

Results in Physics, 2023
The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations.
Qiang Fan, Chunhai Liu, Jianhui Yang
doaj   +1 more source

FIRST-PRINCIPLES CALCULATIONS OF ORGANIC MOLECULES ADSORPTION IN NANOSTRUCTURES [PDF]

, 2013
"First-principles calculations are a research field that allow to solve quantum mechanics equations without using approximate parameters, except for those inherent to numerical algorithms.
HELENA ESTEFANIA LOPEZ AVILES
core  

Design principles for optimizing pyroelectric responses of doped HfO2

Applied Physics Express
Ferroelectric HfO _2 is an emerging pyroelectric material with promising energy-harvesting applications. Herein, via ab-initio molecular dynamics simulations, we investigate the role of dopants in tailoring the pyroelectricity in ferroelectric HfO _2 ...
Jian Liu
doaj   +1 more source