Atomic and electronic structures of 4d transition-metal nitrides

被引：54

作者：

de Paiva, R.

Nogueira, R. A.

Alves, J. L. A.

机构：

[1] Univ Fed Minas Gerais, Dept Fis, BR-30123970 Belo Horizonte, MG, Brazil

[2] Univ Fed Sao Joao Rei, Dept Ciencias Nat, BR-36301160 Sao Joao Del Rei, MG, Brazil

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.75.085105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A systematic theoretical study of the zinc-blende-type 4d transition-metal nitrides, which has not yet been synthesized, is performed in order to anticipate their electronic properties. Calculations were carried out by means of spin-polarized first-principles full-potential linearized augmented plane-wave calculations using the local spin-density approximation. Lattice constants, bulk moduli, cohesive and formation energies, charge distributions, energy band structures, and density of states are reported, and trends are discussed.

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页数：11

相关论文

共 66 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[2] Thin films of hard cubic Zr3N4 stabilized by stress [J].

Chhowalla, M ;

Unalan, HE .

NATURE MATERIALS, 2005, 4 (04) :317-322

[3] Room temperature ferromagnetism in cubic GaN epilayers implanted with Mn+ ions [J].

Chitta, VA ;

Coaquira, JAH ;

Fernandez, JRL ;

Duarte, CA ;

Leite, JR ;

Schikora, D ;

As, DJ ;

Lischka, K ;

Abramof, E .

APPLIED PHYSICS LETTERS, 2004, 85 (17) :3777-3779

[4] Converged properties of clean metal surfaces by all-electron first-principles calculations [J].

Da Silva, JLF ;

Stampfl, C ;

Scheffler, M .

SURFACE SCIENCE, 2006, 600 (03) :703-715

[5] Yttrium nitride thin films grown by reactive laser ablation [J].

De La Cruz, W ;

Díaz, JA ;

Mancera, L ;

Takeuchi, N ;

Soto, G .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2003, 64 (11) :2273-2279

[6] Cubic binary compounds MnN and MnAs and diluted magnetic Ga1-xMnxN semiconductor alloys:: a first-principle study [J].

de Paiva, R ;

Alves, JLA ;

Nogueira, RA ;

Leite, JR ;

Scolfaro, LMR .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2005, 288 :384-396

[7] Electronic structure and magnetic properties of Al1-xMnxN alloys [J].

de Paiva, R ;

Nogueira, RA ;

Alves, JLA .

JOURNAL OF APPLIED PHYSICS, 2004, 96 (11) :6565-6568

[8]

DISMUKES PJ, 1972, J CRYST GROWTH, V13, P355

[9] 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

[10] SUPERCONDUCTING PROPERTIES OF REACTIVELY SPUTTERED NBCN THIN-FILMS [J].

FRANCAVILLA, TL ;

WOLF, SA ;

SKELTON, EF .

IEEE TRANSACTIONS ON MAGNETICS, 1981, 17 (01) :569-572

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