Exchange interactions and Curie temperatures in Cr-based alloys in the zinc blende structure: Volume- and composition-dependence from first-principles calculations

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

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COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

International Journal of Modern Physics B ◽

10.1142/s0217979210056876 ◽

2010 ◽

Vol 24 (24) ◽

pp. 4851-4859

Author(s):

KAIHUA HE ◽

GUANG ZHENG ◽

GANG CHEN ◽

QILI CHEN ◽

MIAO WAN ◽

...

Keyword(s):

High Pressure ◽

Comparative Study ◽

Charge Density ◽

Band Gap ◽

Electronic Properties ◽

Cross Section ◽

First Principles ◽

First Principles Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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Theoretical prediction of maximum Curie temperatures of Fe-based dilute magnetic semiconductors by first-principles calculations

Applied Physics Express ◽

10.7567/1882-0786/ab2360 ◽

2019 ◽

Vol 12 (6) ◽

pp. 063006 ◽

Cited By ~ 3

Author(s):

Tetsuya Fukushima ◽

Hikari Shinya ◽

Akira Masago ◽

Kazunori Sato ◽

Hiroshi Katayama-Yoshida

Keyword(s):

Theoretical Prediction ◽

First Principles ◽

Magnetic Semiconductors ◽

Dilute Magnetic Semiconductors ◽

First Principles Calculations ◽

Curie Temperatures

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A comparison study of the structural, electronic and magnetic properties in zinc-blende PtxCr1-xP and RhxCr1-xP (x = 0.125, 0.25), and half-Heusler XCrP (X = Pt, Rh): First principles calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2019.03.061 ◽

2019 ◽

Vol 230 ◽

pp. 151-161

Author(s):

Ikram Un Nabi Lone ◽

M. Mohamed Sheik Sirajuddeen ◽

S. Rubab

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculations ◽

Comparison Study ◽

Electronic And Magnetic Properties ◽

Zinc Blende

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First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.154-155.124 ◽

2010 ◽

Vol 154-155 ◽

pp. 124-129

Author(s):

Zhen Zhen Weng ◽

Zhi Gao Huang ◽

Wen Xiong Lin

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Density Functional ◽

Exchange Interactions ◽

First Principles Calculations ◽

Functional Theory ◽

Ferromagnetic Exchange ◽

Ferromagnetic Ground State ◽

Doped Zno ◽

Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

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First-principles Study of the Electronic Structure and Local Moment Interactions in PuAm Alloy

MRS Proceedings ◽

10.1557/proc-1104-nn02-08 ◽

2008 ◽

Vol 1104 ◽

Author(s):

Myung Joon Han ◽

Xiangang Wan ◽

Sergej Y Savrasov

Keyword(s):

Electronic Structure ◽

First Principles ◽

Local Density ◽

Exchange Interactions ◽

Kondo Lattice ◽

First Principles Calculations ◽

Correlation Effects ◽

Self Consistent ◽

5F Electrons ◽

Zero Moment

AbstractExpected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.

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