Zobrazeno 1 - 10
of 238
pro vyhledávání: '"Stokes, Harold"'
Autor:
Curtarolo, Stefano, Setyawan, Wahyu, Hart, Gus L. W., Jahnatek, Michal, Chepulskii, Roman V., Taylor, Richard H., Wang, Shidong, Xue, Junkai, Yang, Kesong, Levy, Ohad, Mehl, Michael J., Stokes, Harold T., Demchenko, Denis O., Morgan, Dane
Publikováno v:
Comnputational Materials Science, 58 (2012) 218-226
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle propert
Externí odkaz:
http://arxiv.org/abs/1308.5715
Publikováno v:
Acta Cryst. (2012). B68, 215-226
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of well-defined m
Externí odkaz:
http://arxiv.org/abs/1204.4756
Autor:
Stokes, Harold T.1, Campbell, Branton J.1 branton_campbell@byu.edu
Publikováno v:
Acta Crystallographica. Section A, Foundations & Advances. Jul2022, Vol. 78 Issue 4, p364-370. 7p.
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the
Externí odkaz:
http://arxiv.org/abs/1107.5288
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used to do a ground state anal
Externí odkaz:
http://arxiv.org/abs/1107.4300
Autor:
Esfarjani, Keivan, Stokes, Harold T.
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up
Externí odkaz:
http://arxiv.org/abs/0710.5575
We have identified, for the first time, the change in symmetry at the ferroelectric transition TFE near 1023K of the ferroelectromagnet YMnO3. This transition takes place 300K below the transition to the centrosymmetric state at TIP. Single crystal s
Externí odkaz:
http://arxiv.org/abs/cond-mat/0504546
Autor:
Chechin, George M., Lavrova, Olga A., Sakhnenko, Vladimir P., Stokes, Harold T., Hatch, Dorian M.
New type of nonlinear (anharmonic) excitations -- bushes of vibrational modes -- in physical systems with point or space symmetry are discussed. All infrared active and Raman active bushes for C60 fulerene are found by means of special group-theoreti
Externí odkaz:
http://arxiv.org/abs/physics/0112012
Autor:
Campbell, Branton J.1 branton_campbell@byu.edu, Stokes, Harold T.1, Perez-Mato, J. Manuel2, Rodríguez-Carvajal, Juan3
Publikováno v:
Acta Crystallographica. Section A, Foundations & Advances. Mar2022, Vol. 78 Issue 2, p99-106. 8p.
Second neighbor dominated exchange coupling in CaV4O9 has been obtained from ab initio density functional (DF) calculations. A DF-based self-consistent atomic deformation model reveals that the nearest neighbor coupling is small due to strong cancell
Externí odkaz:
http://arxiv.org/abs/cond-mat/9901255