Published March 2010 | Version v1
Journal article Metadata-only

Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

Creators

  • 1. Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China)
  • 2. College of Physics, Southwest University, Chongqing 400715 (China)

Description

The geometrical structures of Cd0.75TM0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Cd0.75TM0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cd0.75Mn0.25Se are 4.00 and 5.00 μB, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd0.75Cr0.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr e2gut22gu and Mn e2gut32gu, respectively

Availability note (English)

Available from http://dx.doi.org/10.1088/1674-1056/19/3/037103

Additional details

Identifiers

DOI
10.1088/1674-1056/19/3/037103;

Publishing Information

Journal Title
Chinese Physics. B
Journal Volume
19
Journal Issue
3
Journal Page Range
[6 p.]
ISSN
1674-1056

INIS

Country of Publication
China
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
45009837
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
APPROXIMATIONS; CADMIUM SELENIDES; CHROMIUM COMPOUNDS; CHROMIUM IONS; CORRELATION FUNCTIONS; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRICAL PROPERTIES; ELECTRONIC STRUCTURE; FERMI LEVEL; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE IONS; SPIN ORIENTATION; TITANIUM COMPOUNDS; VANADIUM COMPOUNDS
Descriptors DEC
CADMIUM COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CHARGED PARTICLES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY LEVELS; FUNCTIONS; IONS; MATERIALS; ORIENTATION; PHYSICAL PROPERTIES; SELENIDES; SELENIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS