TY - JOUR
T1 - Topological semimetals studied by ab initio calculations
AU - Hirayama, Motoaki
AU - Okugawa, Ryo
AU - Murakami, Shuichi
N1 - Funding Information:
We thank Takashi Miyake for fruitful discussions and Shoji Ishibashi for providing us with the ab initio code (QMAS) and pseudopotentials. This work was supported by Grants-in-Aid for Scientific Research (Nos. 26287062 and 26600012); by the Computational Materials Science Initiative (CMSI), Japan; by CREST, JST (Grant No. JPMJCR14F1); by JSPS KAKENHI Grant Number 16J08552; and also by MEXT Elements Strategy Initiative to Form Core Research Center (TIES).
Funding Information:
Acknowledgments We thank Takashi Miyake for fruitful discussions and Shoji Ishibashi for providing us with the ab initio code (QMAS) and pseudopotentials. This work was supported by Grants-in-Aid for Scientific Research (Nos. 26287062 and 26600012); by the Computational Materials Science Initiative (CMSI), Japan; by CREST, JST (Grant No. JPMJCR14F1); by JSPS KAKENHI Grant Number 16J08552; and also by MEXT Elements Strategy Initiative to Form Core Research Center (TIES).
Publisher Copyright:
© 2018 The Physical Society of Japan.
PY - 2018
Y1 - 2018
N2 - In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not straightforward to find these topological semimetals by ab initio calculations because the band structure is usually calculated only along high-symmetry lines. In this paper, we review recent studies on topological semimetals by ab initio calculations. We explain theoretical frameworks which can be used for the search for topological semimetal materials, and some numerical methods used in the ab initio calculations.
AB - In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not straightforward to find these topological semimetals by ab initio calculations because the band structure is usually calculated only along high-symmetry lines. In this paper, we review recent studies on topological semimetals by ab initio calculations. We explain theoretical frameworks which can be used for the search for topological semimetal materials, and some numerical methods used in the ab initio calculations.
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U2 - 10.7566/JPSJ.87.041002
DO - 10.7566/JPSJ.87.041002
M3 - Article
AN - SCOPUS:85044340605
SN - 0031-9015
VL - 87
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 4
M1 - 041002
ER -