相关论文: Half-Heusler Topological Insulators: A First-Princ…

We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are…

Using first-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insulators (3DTI). We demonstrate that the…

We present theoretical and experimental results exploring a half-Heusler compound TmPdSb with unusual band order and metallic surface states. Typically, the half-Heusler systems exhibit topological features in a semimetallic state, and…

In this paper, by first principle calculations, we investigate systematically the band topology of a new half-Heusler family with composition of I(A)-III(A)-IV(A). The results clearly show that many of the I-III-IV half-Heusler compounds…

Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…

Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…

The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…

Very recently, in the 2011 version of the Wien2K code, the long standing shortcome of the codes based on Density Functional Theory, namely, its impossibility to account for the experimental band gap value of semiconductors, was overcome.…

An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hole using the generalized coordinate transformation based on…

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

The bulk band structure of Bi$_2$Te$_3$ has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density…

The topological band structures of the X2YZ Heusler compounds with the Hg2CuTi structure are investigated by using first-principles calculations within density functional theory. Our results clearly show that a large number of the Hg2CuTi…

Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and experimentally realized in a quantum wells based on binary semiconductor HgTe[1-3]. QSH state and topological insulators are the new states of quantum matter…

Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…

The electronic structures of tetragonally distorted half-Heuselr compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density…

Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…