scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

scholarly journals Atomic and electronic structures of charge-doping VO2: first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (32) ◽  
pp. 18543-18552 ◽  
Author(s):  
Lanli Chen ◽  
Yuanyuan Cui ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Charge Doping

The controllable phase transition temperature in charge doping VO2 is coupled with changes in the atomic and electronic structures. The current results provide a variable way to tune the VO2 phase transition temperature through charge doping.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

Electronic Structure of Fluorine-Substituted YBa2Cu3O7 Superconductor

1987 ◽  
Vol 99 ◽  
Author(s):  
W. Y. Ching ◽  
Yongnian Xu ◽  
K. W. Wong
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Yba2cu3o7 Superconductor

ABSTRACTThe electronic structures of fluorine-substituted YBa2Cu3O7. crystals are studied by means of first-principles calculations. The most likely site of substitution is 0(1) and the most unlikely site is 0(4).

First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

2017 ◽  
Vol 31 (29) ◽  
pp. 1750265 ◽  
Author(s):  
Guangtao Wang ◽  
Dongyang Wang ◽  
Xianbiao Shi ◽  
Yufeng Peng
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

Vacancy induced Jahn–Teller distortion in silicon and its influence to the electronic structure

2015 ◽  
Vol 29 (24) ◽  
pp. 1550136
Author(s):  
Shuying Zhong ◽  
Xueling Lei ◽  
Lang Zhou
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structures ◽  
Crystalline Silicon ◽  
First Principles Calculations ◽  
Teller Distortion ◽  
Jahn Teller ◽  
The Difference ◽  
Jahn Teller Distortion

Atomic and electronic structures of monovacancy (V1), divacancy (V2) and ring hexavacancy (V6) in crystalline silicon are studied using first-principles calculations in periodic supercells. Our results show that the V6 defect is the most stable among V1, V2 and V6 defects, and the V2-RB structure is a little more stable than the V2-LP structure due to lower vacancy formation energy. Furthermore, it is found that both V1 and V2 undergo the Jahn–Teller (JT) distortion while V6 does not. As a result, V1 and V2 have deep levels in the gap which mainly come from the neighboring atoms to vacancy. V6 has tailing bands in the gap, and so has a more stable electronic structure than V1 and V2. In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density.

First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
Author(s):  
Lin Feng ◽  
Wenxing Zhang ◽  
Enke Liu ◽  
Wenhong Wang ◽  
Guangheng Wu
Keyword(s):  
Magnetic Properties ◽  
Phase Transformation ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-Principles Calculations

2014 ◽  
Vol 577 ◽  
pp. 102-107
Author(s):  
Qiu Xiang Liu ◽  
De Ping Lu ◽  
Rui Jun Zhang ◽  
Lei Lu ◽  
Shi Fang Xie
Keyword(s):  
Phase Transition ◽  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Functional Theory

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

Sign in / Sign up

Export Citation Format

Share Document