A T Zayak et al 2003 J. Phys.: Condens. Matter 15 159 doi:10.1088/0953-8984/15/2/315
First-principles investigations of homogeneous lattice-distortive strain and shuffles in Ni2MnGa
A T Zayak1, P Entel1, J Enkovaara2, A Ayuela2 and R M Nieminen2
Show affiliationsA series of first-principles calculations were performed for ferromagnetic Ni2MnGa using density functional theory and PAW potentials. Theoretically, a tetragonal crystal structure homogeneous lattice-distortive strain is stabilized around c/a = 0.94 with respect to the L21 structure when, in addition, modulation shuffles with a period of five atomic planes are taken into account. This is in agreement with the observed structures in experimental works. The modulation appears to be critically important for stability of the tetragonal structure with c/a < 1. Here, we report a new feature which is related to the optimum amplitudes of the modulation in different atomic planes. Related to this are systematic changes in the minority spin density of states near the Fermi surface, like in the formalism of a pseudo-gap.
- PACS
-
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
75.50.Cc Other ferromagnetic metals and alloys
71.18.+y Fermi surface: calculations and measurements; effective mass, g factor
- Subjects
- Dates
-
Issue 2 (22 January 2003)
Received 9 October 2002
Published 20 December 2002
-
First-principles investigations of homogeneous lattice-distortive strain and shuffles in Ni2MnGa
A T Zayak et al 2003 J. Phys.: Condens. Matter 15 159
-
Formation of the ion-pair in electron recombination with H+3
Åsa Larson et al 2009 J. Phys.: Conf. Ser. 192 012019
-
Placing direct limits on the mass of earth-bound dark matter
Stephen L Adler 2008 J. Phys. A: Math. Theor. 41 412002
-
Spin foam diagrammatics and topological invariance
Florian Girelli et al 2002 Class. Quantum Grav. 19 1093
-
MnxGe1-x dilute magnetic semiconductor studied by XAFS
Jian Ye et al 2009 J. Phys.: Conf. Ser. 190 012104
-
The influence of geometrical factors in 131I-Hippuran renography
C C Nimmon et al 1975 Phys. Med. Biol. 20 67
-
London penetration depth in Bi-based high-Tc compounds
M Weber et al 1991 Supercond. Sci. Technol. 4 S403
-
Taming the Rays: A History of Radiation and Protection IAEA-TECDOC-1616: Quantification of Radionuclide Transfer in Terrestrial and Freshwater Environments for Radiological Assessments
2009 J. Radiol. Prot. 29 553
-
Two-phonon absorption
M W Hamilton 2007 Eur. J. Phys. 28 341
-
Background of gravitational waves from pre-galactic black hole formation
J C N de Araujo et al 2002 Class. Quantum Grav. 19 1335
Users also read
What's this?Related review articles
What's this?- Calculation of dispersion energies
- Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme
- Ab initio random structure searching
methods in electronic structure calculations