scholarly journals First-Principles Calculation of Copper Oxide Superconductors That Supports the Kamimura-Suwa Model

2020 ◽  
Vol 5 (4) ◽  
pp. 69
Author(s):  
Hiroshi Kamimura ◽  
Masaaki Araidai ◽  
Kunio Ishida ◽  
Shunichi Matsuno ◽  
Hideaki Sakata ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Cuprate Superconductors ◽  
High Temperature Superconductivity ◽  
First Principles Calculation ◽  
Theoretical Research ◽  
Flat Band ◽  
Oxide Superconductors ◽  
Binding Model ◽  
Remarkable Feature

In 1986 Bednorz and Műller discovered high temperature superconductivity in copper oxides by chemically doping holes into La2CuO4 (LCO), the antiferromagnetic insulator. Despite intense experimental and theoretical research during the past 34 years, no general consensus on the electronic-spin structures and the origin of pseudogap has been obtained. In this circumstance, we performed a first-principles calculation of underdoped cuprate superconductors La2-xSrxCuO4 (LSCO) within the meta-generalized gradient approximation of the density functional theory. Our calculations clarify first the important role of the anti Jahn-Teller (JT) effect, the backward deformation against the JT distortion in La2CuO4 by doping extra holes. The resulting electronic structure agrees with the two-component theory provided by the tight-binding model of Kamimura and Suwa (K-S), which has been also used to elucidate the d-wave superconductivity. Our first-principles calculation thus justifies the K-S model and demonstrates advanced understanding of cuprates. For example, the remarkable feature of our calculations is the appearance of the spin-polarized band with a nearly flat-band character, showing the peaky nature in the density of states at the Fermi level.

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

scholarly journals First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Can Ding ◽  
Zhenjiang Gao ◽  
Xing Hu ◽  
Zhao Yuan
Keyword(s):  
Charge Density ◽  
Lattice Constant ◽  
First Principles ◽  
Density Functional ◽  
Energy Levels ◽  
Circuit Breaker ◽  
Enthalpy Change ◽  
First Principles Calculation ◽  
Contact Material ◽  
Electronic Density

The contact is the core element of the vacuum interrupter of the mechanical DC circuit breaker. The electrical conductivity and welding resistance of the material directly affect its stability and reliability. AgSnO2 contact material has low resistivity, welding resistance, and so on. This material occupies an important position of the circuit breaker contact material. This research is based on the first-principles analysis method of density functional theory. The article calculated the lattice constant, enthalpy change, energy band, electronic density of state, charge density distribution, population, and conductivity of Ce, C single-doped, and Ce-C codoped SnO2 systems. The results show that Ce, C single doping, and Ce-C codoping all increase the cell volume and lattice constant. When the elements are codoped, the enthalpy change is the largest, and the thermal stability is the best. It has the smallest bandgap, the most impurity energy levels, and the least energy required for electronic transitions. The 4f orbital electrons of the Ce atom and the 2p orbital electrons of C are the sources of impurity energy near the Fermi level. When the elements are codoped, more impurity energy levels are generated at the bottom of the conduction band and the top of the valence band. Its bandgap is reduced so conductivity is improved. From the charge density and population analysis, the number of free electrons of Ce atoms and C atoms is redistributed after codoping. It forms a Ce-C covalent bond to further increase the degree of commonality of electrons and enhance the metallicity. The conductivity analysis shows that both single-doped and codoped conductivity have been improved. When the elements are codoped, the conductivity is the largest, and the conductivity is the best.

scholarly journals Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

2021 ◽  
Author(s):  
Mohamed Achehboune ◽  
Mohammed Khenfouch ◽  
Issam Boukhoubza ◽  
Issam Derkaoui ◽  
Bakang Moses Mothudi ◽  
...  
Keyword(s):  
Band Gap ◽  
Conduction Band ◽  
Density Functional ◽  
Blue Shift ◽  
First Principles Calculation ◽  
Theoretical Research ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Doped Zno ◽  
Good Agreement

Abstract Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental results. The energy band-gap increases with the increase of Yb concentration. The Fermi level moves upward into the conduction band after doping with Yb, which shows the properties of an n-type se miconductor. New defects were created in the band-gap near the conduction band attributed to the Yb-4f states. The magnetic properties of ZnO were found to be affected by Yb doping; ferromagnetic property was observed for 4.17% Yb due to spin polarization of Yb-4f electrons. The calculated optical properties imply that Yb doped causes a blue shift of the absorption peaks, significantly enhances the absorption of the visible light, and the blue shift of the reflectivity spectrum was observed. Besides, a better transmittance of approximately 88% was observed for 4.17% Yb doped ZnO system. The refractive index and the extinction coefficient were observed to decrease as the Yb dopant concentration increased. As a result, we believe that our findings will be useful in understanding the doping impact in ZnO and will motivate further theoretical research.

Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

2021 ◽  
Vol 43 (6) ◽  
pp. 623-623
Author(s):  
Jingyi Shan Jingyi Shan ◽  
Xiangling Wang Xiangling Wang ◽  
Junkai Wang Junkai Wang ◽  
Shixuan Zhang Shixuan Zhang ◽  
Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou
Keyword(s):  
Electric Field ◽  
Adsorption Energy ◽  
Greenhouse Effect ◽  
First Principles ◽  
Applied Electric Field ◽  
Density Functional ◽  
Selective Adsorption ◽  
First Principles Calculation ◽  
Combustion Gases ◽  
Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

Mechanical Properties and Size Effects of ZnO Nanowires Studied by First-Principles Calculation

2010 ◽  
Vol 654-656 ◽  
pp. 1670-1673
Author(s):  
Zhan Jun Gao ◽  
You Song Gu ◽  
Yue Zhang
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Size Effects ◽  
Density Functional ◽  
Elastic Moduli ◽  
Axial Direction ◽  
Zno Nanowires ◽  
First Principles Calculation ◽  
Different Diameters ◽  
Ground State Energies

First-principles density functional calculations were performed to investigate mechanical properties of ZnO nanowires and the size effects. Structural optimizations were performed first, and a series of strains were applied to the nanowires in the axial direction. The ground state energies were calculated and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. It is found that the elastic moduli of the ZnO nanowires with three different diameters (1.2, 1.5 and 1.8nm) are 136.3, 138.7 and 138.0 GPa, respectively, and that of bulk ZnO along [0001] direction is 140.1 GPa. The elastic modulus of ZnO nanowire is slightly lower than that of the bulk and it decreases as the diameter decreases. Comparisons to experimental results and theoretical predications are made.

First-Principles Calculation of Water Molecules with Adsorbed Ions on the Fe(001) Surface

2010 ◽  
Vol 654-656 ◽  
pp. 1662-1665
Author(s):  
Norio Nunomura ◽  
Satoshi Sunada
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
First Principles Calculation ◽  
Water Molecules ◽  
Metal Interface ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Adsorption Structure ◽  
Valence Electrons

The behavior of water molecules with sulfate on the Fe(001) surface has been investigated using a first-principles method based on density-functional theory (DFT) with numerical atomic orbitals as basis functions for the description of valence electrons and nonlocal pseudopotentials for the atomic core. We present results for the adsorption structure and the bonding nature as caused by the adsorption-induced variations in the electron density and the projected density of states. We have found that the structure of absorbed sulfate depends on the coverage of water molecule on the surface. Analysis of electrostatic potential at an aqueous metal interface provides an appropriate framework to understand complicated potential structures. The mechanism of proton transfer through dissociative adsorption and hydrogen bonding of water molecules has been obtained from calculated results.

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