Insights into the physical properties of inverse-Heusler alloy Cr2CoGa via density functional theory

2021 ◽  
Vol 96 (5) ◽  
pp. 055704
Author(s):  
Md Zahid Hasan ◽  
M A Rayhan ◽  
Md Atikur Rahman ◽  
Md Rasheduzzaman ◽  
Jibon Krishna Modak ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Functional Theory

scholarly journals Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Xiangyu Liu ◽  
Liqiong Wang ◽  
Nini Yuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Dielectric Constants ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relative Stabilities ◽  
As Doping ◽  
Quantum Chemistry Calculations ◽  
Heteroatom Substitution

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

Study of pressure induced physical properties of ZnZrO3 perovskite using density functional theory

2020 ◽  
Vol 753 ◽  
pp. 137601 ◽  
Author(s):  
N.A. Noor ◽  
Muhammad Rashid ◽  
Ghulam M. Mustafa ◽  
M.I. Khan ◽  
Asif Mahmood ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Functional Theory

Thermoelectric transport properties of (Ti1−cAlc)NiSn half-Heusler alloy

2020 ◽  
Vol 22 (3) ◽  
pp. 1566-1574 ◽  
Author(s):  
Daniel Rabin ◽  
Theodora Kyratsi ◽  
David Fuks ◽  
Yaniv Gelbstein
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Microstructure Evaluation ◽  
Thermoelectric Transport Properties

The influence of Al on the thermoelectric properties of the half-Heusler (HH) TiNiSn compound is reported. The research combined ab initio density functional theory (DFT) calculations with experimental microstructure evaluation and measurements of the transport properties.

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