scholarly journals Ab initio simulation of a tensile test in MoSi2 and WSi2

2000 ◽  
Vol 646 ◽  
Author(s):  
M. Friák ◽  
M. Šob ◽  
V. Vitek
Keyword(s):  
Tensile Test ◽  
Ab Initio ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Internal Parameters ◽  
Full Relaxation ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations

ABSTRACTThe tensile test in transition metal disilicides with C113 structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxation of both external and internal parameters is performed. The theoretical tensile strength of MOS12 and WSi2 for [001] loading is determined and compared with those of other materials.

FIRST-PRINCIPLE THEORETICAL STUDY ON THE CALCIUM FERRITE-TYPE LiMn2O4

2010 ◽  
Vol 03 (02) ◽  
pp. 93-96 ◽  
Author(s):  
MEILING LI ◽  
YUE ZHANG ◽  
LIN LI
Keyword(s):  
Magnetic Moments ◽  
Mixed Valence ◽  
Calcium Ferrite ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Mixed Valence Compound ◽  
Linearized Augmented Plane Wave

The structural and electronic properties of the calcium ferrite-type LiMn 2 O 4 were studied using the full-potential linearized augmented plane wave method. The results showed that LiMn 2 O 4 was an antiferromagnetic semiconductor from GGA+U calculations, similar to the experimental report of Li 0.92 Mn 2 O 4. The spin magnetic moments and density of states of Mn atoms showed that LiMn 2 O 4 was a mixed-valence compound with Mn 3+ and Mn 4+ cations randomly distributed amongst the octahedral sites.

Magnetic Material Based on Full-Heusler Alloy Co2CrGa

2013 ◽  
Vol 690-693 ◽  
pp. 598-601
Author(s):  
Hong Pei Han
Keyword(s):  
Heusler Alloy ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Spintronic Devices ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Ferromagnetic Ground State ◽  
Linearized Augmented Plane Wave ◽  
Full Heusler ◽  
Very High

By means of the full potential linearized augmented plane-wave method based on the first-principle study, we calculate the structure, electronic and magnetic properties of full-Heusler alloy Co2CrGa. Our results show that full-Heusler alloy Co2CrGa is ferromagnetic ground state with a magnetic moment of 3.03774μBper formula unit. Importantly, the calculated spin polarization around the Fermi level is very high up to 93.2%, which indicates that full-Heusler alloy Co2CrGa would be possibly applied to the field of the material engineering and spintronic devices.

First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

2007 ◽  
Vol 336-338 ◽  
pp. 2510-2512
Author(s):  
Xiang Yun Deng ◽  
Long Tu Li ◽  
Xiao Hui Wang ◽  
Zhi Lun Gui
Keyword(s):  
Electronic Structure ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Nanocrystalline Batio3 Ceramics ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

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