Theoretical study of electronic and magnetic properties of MnN

被引：13

作者：

Sahu, BR ^{[1
]}

Kleinman, L ^{[1
]}

机构：

[1] Univ Texas, Dept Phys, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW B | 2003年 / 68卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.68.113101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present electronic structure calculations of manganese mononitride (MnN) in its tetragonally distorted NaCl structure using density-functional theory within the generalized gradient approximation. The structure with an antiferromagnetic arrangement of the spins on the Mn ions is found to be the energetically stable phase of the MnN compound. The chemical bonding between Mn and the N ion is of a mixed type (i.e., mainly ionic but partly metallic and covalent). The calculated spin magnetic moment on the Mn ion is close to the experimental value of 3.3mu(B).

引用

收藏

页数：4

相关论文

共 12 条

[1]

Blaha P., 2001, COMPUTER CODE WIEN2K

[2] Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides [J].

Eck, B ;

Dronskowski, R ;

Takahashi, M ;

Kikkawa, S .

JOURNAL OF MATERIALS CHEMISTRY, 1999, 9 (07) :1527-1537

[3] BAND-STRUCTURE AND COHESIVE PROPERTIES OF 3D-TRANSITION-METAL CARBIDES AND NITRIDES WITH THE NACL-TYPE STRUCTURE [J].

HAGLUND, J ;

GRIMVALL, G ;

JARLBORG, T ;

GUILLERMET, AF .

PHYSICAL REVIEW B, 1991, 43 (18) :14400-14408

[4] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[5] Electronic and magnetic properties of MnN versus MnAs [J].

Janotti, A ;

Wei, SH ;

Bellaiche, L .

APPLIED PHYSICS LETTERS, 2003, 82 (05) :766-768

[6] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[7] Efficient linearization of the augmented plane-wave method -: art. no. 195134 [J].

Madsen, GKH ;

Blaha, P ;

Schwarz, K ;

Sjöstedt, E ;

Nordström, L .

PHYSICAL REVIEW B, 2001, 64 (19)

[8]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865

[9] Electronic, structural and magnetic properties of transition-metal mononitrides [J].

Shimizu, H ;

Shirai, M ;

Suzuki, N .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1997, 66 (10) :3147-3152

[10] An alternative way of linearizing the augmented plane-wave method [J].

Sjöstedt, E ;

Nordström, L ;

Singh, DJ .

SOLID STATE COMMUNICATIONS, 2000, 114 (01) :15-20