SPIN-POLARIZATION-INDUCED STRUCTURAL SELECTIVITY IN PD(3)X AND PT(3)X (X=3D) COMPOUNDS

被引：38

作者：

LU, ZW ^{[1
]}

KLEIN, BM ^{[1
]}

ZUNGER, A ^{[1
]}

机构：

[1] NATL RENEWABLE ENERGY LAB, GOLDEN, CO 80401 USA

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 75卷 / 07期

关键词：

D O I：

10.1103/PhysRevLett.75.1320

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Spin polarization is known to lead to important magnetic and optical effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling structural selectivity in compounds and alloys. Here we show that spin-polarized electronic structure calculations are crucial for predicting the correct T = 0 crystal structures for Pd(3)X and Pt(3)X compounds. Spin polarization leads to (i) stabilization of the L1(2) structure over the D0(22) structure in Pt3Cr, Pd3Cr, and Pd3Mn, (ii) stabilization of the D0(22) structure over the L1(2) structure in Pd3Co, and (iii) ordering (rather than phase separation) in Pt3Co and Pd3Cr. The results are analyzed in terms of first-principles local spin density calculations.

引用

页码：1320 / 1323

页数：4

共 22 条

[1]

[Anonymous], 2006, PLANEWAVES PSEUDOPOT

[2] ELECTRONIC-STRUCTURE AND RELATIVE STABILITIES OF L12 AND D022 ORDERED STRUCTURES OCCURRING IN TRANSITION-METAL ALLOYS [J].