Auxiliary coherent medium theory for lattice vibrations in random binary alloys with mass and force-constant disorders

doi:10.1103/PhysRevB.99.134202

	Auxiliary coherent medium theory for lattice vibrations in random binary alloys with mass and force-constant disorders
	Cheng, Zihan; Zhai, Jianxiong; Zhang, Qingyun; Ke, Youqi
	2019-04-10
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
卷号	99 期号:13
发表状态	已发表
DOI	10.1103/PhysRevB.99.134202
摘要	The inevitable and random impurities or defects can significantly influence the lattice-vibrational properties of materials and devices. Thus, the capability of effectively treating disorder effects is indispensable for theoretical simulations. In this paper, we report an auxiliary coherent medium theory, in the framework of multiple scattering theory, to simulate disordered vibrational systems containing both mass and force-constant disorders. In this method, the physical Green's function is related to an auxiliary Green's function by introducing a separable force-constant model to describe disordered systems. As an important result, the force-constant disorder can be transformed to a diagonal-like disorder in the auxiliary Hamiltonian while maintaining the important force-constant sum rule. In combination with the single-site and cluster coherent potential approximation, the configurational average over the auxiliary Green's function can be performed to obtain the configuration-averaged physical properties. To demonstrate the effectiveness of this method, we apply it to a one-dimensional harmonic chain with atomic disorders and find our calculations agree very well with the exact results for a wide range of mass and force constants. Moreover, we show that the phonon transport property of disordered devices can be derived based on the auxiliary Green's function formalism in combination with vertex corrections. The auxiliary coherent medium theory features easy implementation and feasible incorporation with diagrammatic technique in many-body perturbation and various cluster approximations, providing an important approach to analyze disorder effects on the vibrational properties. Moreover, it is also straightforward to apply the present formalism to treat the general atomic disorder in electronic systems.
收录类别	SCI ; SCIE ; EI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000464714600001
出版者	AMER PHYSICAL SOC
EI入藏号	20191906893933
EI主题词	Binary alloys ; Coherent scattering ; Impurities ; Lattice theory ; Vibration analysis
EI分类号	Electromagnetic Waves:711 ; Mathematical Statistics:922.2 ; Crystal Lattice:933.1.1 ; Materials Science:951
WOS关键词	POTENTIAL APPROXIMATION ; TOTAL-ENERGY ; SYSTEMS ; TRANSPORT ; CRYSTALS ; MATRIX ; MODEL
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/34320
专题	物质科学与技术学院_本科生物质科学与技术学院_PI研究组_柯友启组物质科学与技术学院_硕士生
通讯作者	Cheng, Zihan; Ke, Youqi
作者单位	ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Cheng, Zihan,Zhai, Jianxiong,Zhang, Qingyun,et al. Auxiliary coherent medium theory for lattice vibrations in random binary alloys with mass and force-constant disorders[J]. PHYSICAL REVIEW B,2019,99(13).
APA	Cheng, Zihan,Zhai, Jianxiong,Zhang, Qingyun,&Ke, Youqi.(2019).Auxiliary coherent medium theory for lattice vibrations in random binary alloys with mass and force-constant disorders.PHYSICAL REVIEW B,99(13).
MLA	Cheng, Zihan,et al."Auxiliary coherent medium theory for lattice vibrations in random binary alloys with mass and force-constant disorders".PHYSICAL REVIEW B 99.13(2019).