First-principles study of CaFe2As2under pressure

First Principles Study of Tetracene under Pressure

First-principles study of CaFe2As2 under pressure

We perform first-principles calculations on CaFe2As2 under hydrostatic pressure. Our total-energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at P = 0, a nonmagnetic collapsed tetragonal (cT) phase with diminished c parameter is favored for P > 0.36 GPa, in agreement with experiments. Rather than a mechanical instability, this is an entha...

First - Principles Study Of

Rights: © 1992 American Physical Society (APS). This is the accepted version of the following article: Alatalo, M. & Puska, M. J. & Nieminen, Risto M. 1992. First-principles study of He in Si. Physical Review B. Volume 46, Issue 19. 12806-12809. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.46.12806, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/Phy...

First - principles fewest - switches study

Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose the motion on two distinct potential-energy surfaces associated to different spin...

effects of first language on second language writing-a preliminary contrastive rhetoric study of farsi and english

to explore the idea the investingation proposed, aimed at finding whether the performances of the population of iranians students studying english in an efl context are consistent in l1 and l2 writing taks and whether there is a cross-linguistic transfer in this respect. in this regard the subjects were instructed to write four compositions-two in english and two in farsi-which consisted of an ...