Cation ordering induced semiconductor to half metal transition in La2NiCrO6

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50913-50918 ◽  
Author(s):  
Jing Wang ◽  
Xiangfeng Hao ◽  
Yuanhui Xu ◽  
Zhiping Li ◽  
Ningning Zu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Cation Ordering ◽  
Half Metallic ◽  
Half Metal

La2NiCrO6, previously proposed to be a candidate of half metallic antiferromagnetism, is revisited using the first-principles calculation.

SILICON-BASED HALF-METAL: METAL-ENCAPSULATED SILICON NANOTUBE

NANO ◽  
2007 ◽  
Vol 02 (02) ◽  
pp. 109-114 ◽  
Author(s):  
J. BAI ◽  
X. C. ZENG
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Electronic Band ◽  
Half Metallic ◽  
Half Metal ◽  
Silicon Nanostructure ◽  
Metal Metal ◽  
Silicon Based ◽  
Electronic Band Structures ◽  
Silicon Nanotube

We performed first-principles calculation to show that a host–guest silicon nanostructure can exhibit half-metallic properties, wherein the host is a single-walled hexagonal silicon nanotube while the guest is a hybrid atomic chain of Mn and Co (encapsulated in the host nanotube). The calculated electronic band structures indicate that the Fermi level intersects only in the spin-up band, whereas the spin-down band exhibits semiconducting characteristics.

First-Principles Calculation for the Half Metallic Properties of La 2 NbMnO 6

2017 ◽  
Vol 34 (10) ◽  
pp. 107101 ◽  
Author(s):  
Ning-Ning Zu ◽  
Rui Li ◽  
Ya-Hui Zheng ◽  
Lin Chen
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Half Metallic

Effects of Strain on the Half-Metallic and Elastic Properties of FeCrTe and CoCrSi with Clb Structure

SPIN ◽  
2019 ◽  
Vol 09 (03) ◽  
pp. 1950018 ◽  
Author(s):  
Moaid K. Hussain
Keyword(s):  
Elastic Properties ◽  
Spin Polarization ◽  
First Principles ◽  
Mechanical Stability ◽  
First Principles Calculation ◽  
Half Metallic ◽  
Lattice Constants ◽  
Elastic Characteristics

The effects of strain on the half-metallic (HM) and elastic properties of FeCrTe and CoCrSi alloys with Clb structure were calculated using a first-principles calculation. Both compounds showed (HM) property with full spin polarization, and this property can be present when their lattice constants are in the range from 5.18 Å to 5.71 Å for CoCrSi, and 5.25 Å to 6.05 Å for FeCrTe. The calculations of elastic properties show that both compounds are mechanically stable, ductile and hard with varied properties. In addition, calculations of the elastic characteristics for the above ranges for both FeCrTe and CoCrSi alloys showed mechanical stability, therefore, the FeCrTe and CoCrSi alloys are likely to be composed in experimental applications.

First-Principles Studies of Structural, Electronic and Magnetic Properties of the CrS, CrSe and CrTe Compounds

SPIN ◽  
2018 ◽  
Vol 08 (04) ◽  
pp. 1850019 ◽  
Author(s):  
A. Belkadi ◽  
K. O. Obodo ◽  
Y. Zaoui ◽  
H. Moulkhalwa ◽  
L. Beldi ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculation ◽  
Energy Structure ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

Using first-principles calculation within the generalized gradient approximation (GGA) and [Formula: see text] (Hubbard Coulomb onsite correction), we investigated the structural, electronic and magnetic properties of CrS, CrSe and CrTe compounds in different phases. We found that the NaCl phase is the lowest energy structure in comparison to the other investigated phases within the [Formula: see text] approach for CrS, CrSe and CrTe compounds. The CrX compounds investigated in the NaCl phase are all half-metallic ferromagnets with a net magnetic moment of 4.0[Formula: see text][Formula: see text] within the [Formula: see text] approximation. From the density of states profile and charge density distribution, the observed half-metallic ferromagnetism in the CrS, CrSe and CrTe compounds is due to the spin polarized 3[Formula: see text] orbitals of the Cr atoms. The observed stable half-metallic ferromagnetism in the NaCl phase of the CrS, CrSe and CrTe compounds should motivate further experimental studies on the possible application of these compounds as spintronic materials.

scholarly journals Stability of half-metallic antiferromagnet La2VMnO6, first-principles calculation study

2011 ◽  
Vol 406 (14) ◽  
pp. 2783-2787 ◽  
Author(s):  
S.H. Chen ◽  
Z.R. Xiao ◽  
P.H. Lee ◽  
Y.P. Liu ◽  
Y.K. Wang
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Half Metallic
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