Electronic structure beyond the generalized gradient approximation for Ni2MnGa

被引:15
作者
Baigutlin, D. R. [1 ,2 ]
Sokolovskiy, V. V. [1 ]
Miroshkina, O. N. [1 ,2 ]
Zagrebin, M. A. [1 ,3 ,4 ]
Nokelainen, J. [2 ]
Pulkkinen, A. [2 ,5 ,6 ]
Barbiellini, B. [2 ,7 ]
Pussi, K. [2 ]
Lahderanta, E. [2 ]
Buchelnikov, V. D. [1 ,4 ]
Zayak, A. T. [8 ]
机构
[1] Chelyabinsk State Univ, Fac Phys, Chelyabinsk 454001, Russia
[2] LUT Univ, Sch Engn Sci, Dept Phys, FI-53850 Lappeenranta, Finland
[3] Natl Res South Ural State Univ, Chelyabinsk 454080, Russia
[4] Natl Univ Sci & Technol MISiS, Moscow 119049, Russia
[5] Univ Fribourg, Dept Phys, CH-1700 Fribourg, Switzerland
[6] Univ Fribourg, Ctr Nanomat, CH-1700 Fribourg, Switzerland
[7] Northeastern Univ, Dept Phys, Boston, MA 02115 USA
[8] Bowling Green State Univ, Dept Phys & Astron, Bowling Green, OH 43403 USA
基金
俄罗斯科学基金会;
关键词
SHAPE-MEMORY ALLOYS; SELF-INTERACTION CORRECTION; PHASE-TRANSITIONS; AB-INITIO; PREMARTENSITIC TRANSFORMATION; DENSITY CALCULATIONS; ENERGIES; METALS;
D O I
10.1103/PhysRevB.102.045127
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface, and the phonon dispersion relations for ferromagnetic Ni2MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding corrections within the generalized gradient approximation (GGA), and finally, including the meta-GGA corrections within the strongly constrained and appropriately normed (SCAN) functional. We discuss a simple procedure to reduce a possible overestimation of magnetization and underestimation of nesting vector in SCAN by parametrically decreasing self-interaction corrections.
引用
收藏
页数:7
相关论文
共 67 条
[1]  
[Anonymous], 2015, Attitude, subjective norm, and perceived behavioral control as indicators for nurse educators' intention to use critical thinking teaching strategies: A structural equation model analysis
[2]   Structural properties of magnetic Heusler alloys [J].
Ayuela, A ;
Enkovaara, J ;
Ullakko, K ;
Nieminen, RM .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (08) :2017-2026
[3]   A spin-polarized scheme tor obtaining quasi-particle energies within the density functional theory [J].
Barbiellini, B ;
Bansil, A .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2005, 66 (12) :2192-2196
[4]   The EPMD-LMTO program for electron-positron momentum density calculations in solids [J].
Barbiellini, B ;
Dugdale, SB ;
Jarlborg, T .
COMPUTATIONAL MATERIALS SCIENCE, 2003, 28 (02) :287-301
[5]   Switching the soft shearing mode orientation in Ni-Mn-Ga non-modulated martensite by Co and Cu doping [J].
Bodnarova, L. ;
Zeleny, M. ;
Sedlak, P. ;
Straka, L. ;
Heczko, O. ;
Sozinov, A. ;
Seiner, H. .
SMART MATERIALS AND STRUCTURES, 2020, 29 (04)
[6]   Phase transitions in the ferromagnetic alloys Ni2+xMn1-xGa [J].
Bozhko, AD ;
Vasil'ev, AN ;
Khovailo, VV ;
Buchel'nikov, VD ;
Dikshtein, IE ;
Seletskii, SM ;
Shavrov, VG .
JETP LETTERS, 1998, 67 (03) :227-232
[7]   Magnetic shape-memory alloys: phase transitions and functional properties [J].
Buchel'nikov, Vasilii D. ;
Vasiliev, Alexander N. ;
Koledov, V. V. ;
Taskaev, S. V. ;
Khovaylo, Vladimir V. ;
Shavrov, Vladimir G. .
PHYSICS-USPEKHI, 2006, 49 (08) :871-877
[8]   Correlation effects on ground-state properties of ternary Hensler alloys: First-principles study [J].
Buchelnikov, V. D. ;
Sokolovskiy, V. V. ;
Miroshkina, O. N. ;
Zagrebin, M. A. ;
Nokelainen, J. ;
Pulkkinen, A. ;
Barbiellini, B. ;
Lahderanta, E. .
PHYSICAL REVIEW B, 2019, 99 (01)
[9]   First-principles study of lattice instabilities in ferromagnetic Ni2MnGa -: art. no. 134104 [J].
Bungaro, C ;
Rabe, KM ;
Corso, AD .
PHYSICAL REVIEW B, 2003, 68 (13)
[10]   Sequence of martensitic transformations in Ni-Mn-Ga alloys [J].
Chernenko, VA ;
Segui, C ;
Cesari, E ;
Pons, J ;
Kokorin, VV .
PHYSICAL REVIEW B, 1998, 57 (05) :2659-2662