scholarly journals O/N Ordering in Y2Si3O3N4with the Melilite-type Structure from First-Principles Calculations

2000 ◽  
Vol 12 (4) ◽  
pp. 1071-1075 ◽  
Author(s):  
C. M. Fang ◽  
G. A. de Wijs ◽  
R. A. de Groot ◽  
R. Metselaar ◽  
H. T. Hintzen ◽  
...  
Keyword(s):  
First Principles ◽  
Type Structure ◽  
First Principles Calculations

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

Stability of MnB2 with AlB2-type structure revealed by first-principles calculations and experiments

2013 ◽  
Vol 102 (6) ◽  
pp. 061906 ◽  
Author(s):  
Huiyang Gou ◽  
Gerd Steinle-Neumann ◽  
Elena Bykova ◽  
Yoichi Nakajima ◽  
Nobuyoshi Miyajima ◽  
...  
Keyword(s):  
First Principles ◽  
Type Structure ◽  
First Principles Calculations

A New Heusler Alloy of V2NiGa: A First-Principles Study

2013 ◽  
Vol 710 ◽  
pp. 174-177
Author(s):  
Lei Feng ◽  
Fei Wang ◽  
Ju Gao ◽  
Jin Zhi Yin ◽  
Xiu Yan Luo
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Moments ◽  
Unit Cell ◽  
Total Magnetic Moment ◽  
Type Structure ◽  
First Principles Calculations ◽  
Band Structures

A new Heusler alloyV2NiGawith Hg2CuTi-type structure was investigated by first-principles calculations. The band structures and magnetic properties have been studied. The alloy has a total magnetic moment of 1.05μBper unit cell on first-principles calculations which is in agreement with theSlaterPauling(SP) rule. The magnetic moments ofV(1) atom andV(2) atom are 1.28μBand-0.44μBrespectively, so the alloy is a ferrimagnetism.

First-Principles Investigations of Structural Stability of LuN

2013 ◽  
Vol 690-693 ◽  
pp. 559-563 ◽  
Author(s):  
Xiao Cui Yang ◽  
En Jie Zhang ◽  
Hong Yuan Ma ◽  
Jun Ping Xiao
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Phonon Dispersion ◽  
Type Structure ◽  
First Principles Calculations ◽  
Phonon Dispersion Curves ◽  
Elevated Pressures ◽  
Cscl Type

An investigation on structural stability of LuN under high pressure has been conducted using first-principles calculations. At elevated pressures LuN is predicted to undergo a phase transition from NaCl-type structure (B1) into CsCl-type structure (B2). The predicted transition pressure is 220 GPa. The phonon dispersion curves of B1 and B2 at 0 and 220 GPa are presented.

First-Principles Calculations of Electronic and Structural Properties of LaN under High Pressure

2013 ◽  
Vol 331 ◽  
pp. 563-566 ◽  
Author(s):  
Xiao Cui Yang ◽  
Fang Liu ◽  
Xiang Yi Luo ◽  
Hong Yu Lin ◽  
Jun Ping Xiao
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Elevated Pressures ◽  
Cscl Type ◽  
Valence Bands

An investigation on the electronic structures and structural stability of LaN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT). At elevated pressures LaN is predicted to undergo a structural phase transition from NaCl-type to CsCl-type structure. The predicted transition pressure is 65 GPa. The result of elastic constants indicates that the NaCl-type structure is mechanically a stable structure and the CsCl-type strcture is not mechanically a stable one. The calculated band structure of LaN is semimetallic.the conduction and valence bands.

Rich novel zero-dimensional (0D), 1D, and 2D topological elements predicted in the P63/m type ternary boride HfIr3B4

Nanoscale ◽  
2020 ◽  
Vol 12 (15) ◽  
pp. 8314-8319 ◽  
Author(s):  
Xiaotian Wang ◽  
Zhenxiang Cheng ◽  
Gang Zhang ◽  
Biao Wang ◽  
Xiao-Lin Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Type Structure ◽  
First Principles Calculations ◽  
Synthetic Compound ◽  
Ternary Boride ◽  
First Time

Based on first-principles calculations, we propose for the first time that three different (0D, 1D, and 2D) TEs are simultaneously present in a synthetic compound, HfIr3B4, with a P63/m type structure.

Effect of Nb Doping on Electronic and Magnetic Properties of Heusler Alloy Ti2NiAl with Hg2CuTi-Type Structure

2012 ◽  
Vol 535-537 ◽  
pp. 1295-1298 ◽  
Author(s):  
Ying Chen ◽  
Bo Wu ◽  
Hong Chen
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Function Theory ◽  
Type Structure ◽  
First Principles Calculations ◽  
Ni Doping ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties ◽  
Valence Electrons ◽  
Nb Doping

In this work, the electronic and magnetic properties of Nb-doped full-Huesler alloy Ti2NiAl with Hg2CuTi-type structure have been investigated by using first-principles calculations within the density function theory (DFT). Due to the Nb which has less valence electrons than Ni doping into Ni-site, the gap around the Fermi level of the compound Ti2Ni1-xNbxAl (0≤x≤1) is gradually narrowed, and destroyed completely as x≥0.5. With the increase of x, it has gone through the transition from the ferromagnetism to the non-magnetism, and then to the ferromagnetism finally. Further analyses of density of states reveal that the d-electronic rehybridization induced by Nb-doping and RKKY-type indirect interaction is directly responsible for the changes of half-metallicity and magnetism.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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