Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response

2020 ◽  
Vol 102 (15) ◽  
Author(s):  
Subrata Jana ◽  
Bikash Patra ◽  
Szymon Śmiga ◽  
Lucian A. Constantin ◽  
Prasanjit Samal
Keyword(s):  
Linear Response ◽  
Local Density ◽  
Hybrid Functional ◽  
Atom Theory ◽  
Density Linear

scholarly journals Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response

2014 ◽  
Vol 11 (1) ◽  
pp. 122-131 ◽  
Author(s):  
Eduardo Fabiano ◽  
Lucian A. Constantin ◽  
Pietro Cortona ◽  
Fabio Della Sala
Keyword(s):  
Linear Response ◽  
Local Density ◽  
Atom Theory ◽  
Density Linear

Long-range screened hybrid-functional theory satisfying the local-density linear response

2019 ◽  
Vol 99 (4) ◽  
Author(s):  
Subrata Jana ◽  
Abhilash Patra ◽  
Lucian A. Constantin ◽  
Hemanadhan Myneni ◽  
Prasanjit Samal
Keyword(s):  
Long Range ◽  
Linear Response ◽  
Local Density ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Density Linear

Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response

2020 ◽  
Vol 152 (4) ◽  
pp. 044111 ◽  
Author(s):  
Subrata Jana ◽  
Abhilash Patra ◽  
Lucian A. Constantin ◽  
Prasanjit Samal
Keyword(s):  
Linear Response ◽  
Local Density ◽  
Density Linear

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO3 under high pressure

2009 ◽  
Vol 87 (10) ◽  
pp. 1374-1382 ◽  
Author(s):  
Z. Song ◽  
J. J. Yang ◽  
J. S. Tse
Keyword(s):  
Electronic Structures ◽  
Local Density ◽  
Band Gaps ◽  
Density Approximation ◽  
Hybrid Functional ◽  
Functional Methods ◽  
Mixing Parameters ◽  
Hubbard U ◽  
Hubbard Parameter ◽  
Pressure Analysis

The electronic structures of YTiO3 under pressure have been studied with LDA + U (local density approximation + Hubbard parameter) and hybrid functional methods. From matching the experimental band gaps, the Hubbard U and hybrid functional mixing parameters were determined. It is found that both parameters vary with the pressure. Analysis of the electronic structures indicates that the description of the chemical bonding is also dependent on the method of choice.

scholarly journals Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Zhaohui Zhou ◽  
Mingtao Li ◽  
Po Wu ◽  
Liejin Guo
Keyword(s):  
Correlation Energy ◽  
Local Density ◽  
Energy Functional ◽  
Band Alignment ◽  
Band Offset ◽  
Type I ◽  
Hybrid Functional ◽  
Generalized Gradient ◽  
Zinc Blende ◽  
Interface Location

The band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. It was revealed that, unlike most IV, III-V, and II-VI semiconductors, the band alignment at CdS ZB/WZ heterocrystalline interface was of type-I with straddling lineup of band edges, which was irrespective of the exchange-correlation energy functional, the thickness of ZB and WZ segments, and the ZB/WZ interface location. The partial charge densities of VBM and CBM states were separated around two adjacent interfaces in one unit cell of heterocrystalline superlattice. This type of carrier localization was mainly attributed to the spontaneous polarization occurring in the WZ segment rather than the band offset at the interface.

Ab initio study of naphthalene and anthracene elastic properties

2018 ◽  
Vol 29 (03) ◽  
pp. 1850024 ◽  
Author(s):  
Tigran L. Prazyan ◽  
Yuri N. Zhuravlev
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Potential Gradient ◽  
Van Der Waals Interactions ◽  
Acoustic Properties ◽  
Basis Sets ◽  
Hybrid Functional ◽  
Hill Model ◽  
Exchange Correlation

A study of the crystal structure, mechanical and acoustic properties of two [Formula: see text] and [Formula: see text] monoclinic phases of naphthalene and anthracene was performed using ab initio method of linear combination of atomic orbitals (LCAO) and basis sets: C_6-21G*, H_3-1p1G. The method was implemented in the CRYSTAL[Formula: see text]14,[Formula: see text]17 software package using electron density functional theory including van der Waals interactions (DFT-D2 and DFT-D3 (BJ)), in the local density approximation (LDA) with VWN exchange-correlation potential, gradient approximation PBE exchange-correlation functional and B3LYP hybrid functional. The calculated elastic constants for the first time are in moderate agreement with experimental data. Bulk modulus [Formula: see text], shear modulus [Formula: see text], Young’s modulus [Formula: see text] and the Poisson’s ratio [Formula: see text], as well as acoustic properties (average velocity of sound [Formula: see text], the Debye temperature [Formula: see text], and acoustic Grüneisen parameter [Formula: see text]) were obtained using the Voigt–Reuss–Hill model.

scholarly journals First-Principles Study on the Stability and Electronic Structure of the Charge-Ordered Phase in α-(BEDT-TTF)2I3

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1109
Author(s):  
Takao Tsumuraya ◽  
Hitoshi Seo ◽  
Tsuyoshi Miyazaki
Keyword(s):  
Structural Optimization ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Ambient Pressure ◽  
Hybrid Functional ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Ordered State

We theoretically study the structural and electronic properties of a molecular conductor, α-(BEDT-TTF)2I3, using first-principles density-functional theory calculations, especially in its low-temperature charge-ordered state at ambient pressure. We apply a hybrid functional approach and compare the results with a conventional exchange-correlation functional within the generalized gradient approximation. By performing structural optimization, we found a stable charge-ordered solution for the former, in contrast to the latter approach where the magnitude of the charge imbalance becomes considerably small compared to that when the experimental structure is adopted. The electronic band structure near the Fermi level, with and without structural optimization, as well as the molecule-dependent local density of states of the charge-ordered state are discussed.

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